mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. Its functional parent is myo-inositol. It is also related to or classified as 1D-myo-inositol bis(diphosphate) trisphosphate.
The molecule <smiles>CSC1=NC(=NC2=C1NC=N2)N</smiles> is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It derives from a tioguanine.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](COC(C)=O)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is CMP-9-O-acetyl-3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate(2-). Its functional parent is 3-deoxy-D-glycero-beta-D-galacto-nonulosonate. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> is albendazole S-oxide. Its functional parent is albendazole. It is also related to or classified as sulfoxide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 34:4 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from a hexadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3</smiles> is [(2R,3R)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1</smiles> is A biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, ring assembly, biflavonoid, hydroxyflavan, methoxyflavan.
The molecule <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1</smiles> is 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile. Its functional parent is cyanazine. It is also related to or classified as chloro-1,3,5-triazine, 1,3,5-triazinylamino nitrile, diamino-1,3,5-triazine.
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)[O-])C</smiles> is the hydroxybenzoate anion formed by loss of a proton from the carboxy group of 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid. The major species present at pH 7.3. It is a hydroxybenzoate and a methoxybenzoate. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O</smiles> is a fatty alcohol consisting of a hydroxy function at C-16 of an unbranched saturated chain of 31 carbon atoms. It is a long-chain fatty alcohol and a secondary alcohol. It derives from a hydride of a hentriacontane.
The molecule <smiles>CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1</smiles> is A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations. It has the role of anthelminthic drug. It has the role of tubulin modulator. It has the role of microtubule-destabilising agent. It is also related to or classified as aryl sulfide, benzimidazolylcarbamate fungicide, benzimidazoles, carbamate ester.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[N+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3)C</smiles> is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a bulbocapnine.
The molecule <smiles>C\C=C\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\C=C\[C@@H]1O</smiles> is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8, with further acylation of the hydroxy group at position 8 by a but-2-enoyl group. Multiplolide B was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. The epoxide group has cis-configuration, but its configuration relative to the other substituents was not established. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as lactone . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .
The molecule <smiles>C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N</smiles> is 4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C</smiles> is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent.
The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>C=12NC(NC(C1N(C=3C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C3)C)C)CC=C(C)C)=O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is FMNH2(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C</smiles> is N-(4-bromophenyl)-2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]benzamide. It is also related to or classified as thienopyrimidine . It is also related to or classified as benzamides.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=C(O)C(O)=CC=C3)C(O)=CC(OC)=C2OC</smiles> is 5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/N</smiles> is a dicarboxylic acid monoanion that is the conjugate base of 2-aminomuconic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid. It is a conjugate acid of a 2-aminomuconate(2-).
The molecule <smiles>C=C1[C@@]2([H])CCC(C)=CCCC(C)=C[C@@]2([C@@H](CC1)C(C)C)[H]</smiles> is A diterpene produced by a diterpene synthase from Micromonospora sp. It has the role of bacterial metabolite.  It is also related to or classified as diterpene . It is also related to or classified as bicyclic compound, eunicellin diterpenoid.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C3=C(C=4N(C=N3)C=CN4)N=C2</smiles> is A nucleobase adduct obtained by addition of an etheno group across positions 1 and N(6) of adenine. Its functional parent is adenosine. It is also related to or classified as purine nucleobase .
The molecule <smiles>C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-]</smiles> is an iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa. It has the role of biological pigment. It has the role of antibacterial agent. It has the role of virulence factor. It has the role of bacterial metabolite. It is also related to or classified as iminium betaine, phenazines.
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]2C(=O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/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)/CC/C=C(\\C)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C</smiles> is a polyprenyl phospho oligosaccharide where alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-).
The molecule <smiles>O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>BrC1=C(OC)C2=C3OC(=CC(C3=C(O)C(=C2C=C1OC)Br)=O)C</smiles> is 6,9-dibromoflavasperone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\C=C\2</smiles> is A 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as lactone . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .
The molecule <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 3. Its functional parent is myo-inositol. It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate.
The molecule <smiles>COc1nc(N)nc(N)n1</smiles> is 6-methoxy-1,3,5-triazine-2,4-diamine. Its functional parent is 2-methoxy-1,3,5-triazine. It is also related to or classified as methoxy-1,3,5-triazine.
The molecule <smiles>CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2</smiles> is an alpha-amino acid ester obtained by the fromal condensation of N-acetylphenylalanine with 2-naphthol. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 2-naphthol.
The molecule <smiles>CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O</smiles> is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the primary hydroxy group of 2-ethylhexane-1,5-diol It has a role as a human urinary metabolite and a human xenobiotic metabolite.
The molecule <smiles>C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C([C@H](C/C=C\CC)O)=O)O)C(O)=O</smiles> is A member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has the role of human xenobiotic metabolite. It is a conjugate acid of 16-oxoresolvin D2(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as enone . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6[C@@H](C[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O</smiles> is a polyether antibiotic that is isolated from cultures of a strain of Streptomyces albus. It has a role as an ionophore. It is a polyether antibiotic, a member of oxolanes, a cyclic hemiketal and a monocarboxylic acid.
The molecule <smiles>CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC(O)=O)=C/C(O)=O)C(\C)=C/C=C(\C)C(O)=O</smiles> is A tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It is produced by the bacterium Burkholderia gladioli and implicated in outbreaks of food-borne illness involving coconut and corn-based products in Indonesia and China. It has the role of toxin. It has the role of apoptosis inhibitor. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of bacterial metabolite. It has the role of ATP/ADP translocase inhibitor. It is a conjugate acid of bongkrekate(3-). It is also related to or classified as ether . It is also related to or classified as tricarboxylic acid, olefinic compound.
The molecule <smiles>CC(C)C1=Cc2ccc3c(C)c(C)c(O)cc3c2C(=O)C1=O</smiles> is A diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It is also related to or classified as diterpenoid . It is also related to or classified as orthoquinones, phenanthrenes.
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. Its functional parent is myo-inositol. It is a conjugate acid of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-). It is also related to or classified as 1D-myo-inositol bis(diphosphate) tetrakisphosphate.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O</smiles> is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a xanthosine 5'-phosphate and a ribonucleoside triphosphate oxoanion. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 36:6 in which the acyl groups specified at positions 1 and 2 is (9Z,12Z,15Z)-octadecatrienoyl. It derives from an alpha-linolenic acid.
The molecule <smiles>N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N(6)-[(indol-3-yl)acetyl]-L-lysine. It is also related to or classified as N(6)-acyl-L-lysine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(C/C=C\CC(\C=C\C=C/C=C/C=C/[C@H]([C@H](C/C=C\CC)O)O)=O)C(O)=O</smiles> is A member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has the role of human xenobiotic metabolite. It is a conjugate acid of 7-oxoresolvin D2(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as enone . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O</smiles> is a member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a benzoxazine, a member of phenols, an aromatic ether, a secondary alcohol and a secondary amino compound. It is a conjugate base of an olodaterol(1+).
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(C/C=C/C=C/CCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5E)-deca-3,5-dienoyl-CoA; major microspecies at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C12=C3C4=C(C=CC(=C4O)OC)C[C@@]1([N+](CCC2=CC(=C3O)OC)(C)C)[H]</smiles> is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has the role of plant metabolite. Its functional parent is (S)-corytuberine.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as aporphine alkaloid.
The molecule <smiles>COC1=CC(=CNNC2=C3C4=C(CCC4)SC3=NC=N2)C=CC1=O</smiles> is 4-[(7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-ylhydrazo)methylidene]-2-methoxy-1-cyclohexa-2,5-dienone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O</smiles> is A glycosylmannose derivative in which 2-O-acetyl-alpha-D-abequopyranose is linked alpha(1->3) to alpha-D-mannopyranose. It is also related to or classified as glycosylmannose derivative.
The molecule <smiles>CC(O)(CC(=O)C([O-])=O)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid; major species at pH 7.3. It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/C(=O)O</smiles> is a ketoxime obtained by condensation of the keto group of phenylpyruvic acid with hydroxylamine. It is a ketoxime and a monocarboxylic acid. It derives from a keto-phenylpyruvic acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is an estradiol that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17 (the 17alpha stereoisomer). It has the role of geroprotector. It has the role of estrogen. It is also related to or classified as estradiol . It is also related to or classified as 17alpha-hydroxy steroid, 3-hydroxy steroid.
The molecule <smiles>C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4</smiles> is an indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae. It has a role as a plant metabolite. It is an indolizidine alkaloid, an organic heteropentacyclic compound and a secondary alcohol. It derives from a hydride of a galanthan.
The molecule <smiles>CCNc1nc(NCC)nc(OC)n1</smiles> is A methoxy-1,3,5-triazine that is  6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine. It is also related to or classified as diamino-1,3,5-triazine, methoxy-1,3,5-triazine.
The molecule <smiles>CC(C)C[C@@H](C(=O)OC)N</smiles> is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.
The molecule <smiles>COc1cc2c3C(=O)C(=O)C(=Cc3ccc2c(C)c1C)C(C)C</smiles> is A diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has the role of metabolite. It has the role of antitubercular agent. It is also related to or classified as diterpenoid . It is also related to or classified as orthoquinones, phenanthrenes, aromatic ether.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)Cl)O</smiles> is a chlorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-chlorobenzoic acid It is a member of monochlorobenzenes and a chlorobenzoyl-CoA. It derives from a benzoyl-CoA and a 4-chlorobenzoic acid. It is a conjugate acid of a 4-chlorobenzoyl-CoA(4-).
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C</smiles> is Methyl Hexacosanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC([C@@H](CC[C@H](C)N)N)=O</smiles> is A diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). Its functional parent is D-norleucine. It is also related to or classified as diamino acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. It is an ether lipid and a monoacylglycerol. It derives from an oleic acid.
The molecule <smiles>[H]C(=O)C1=CC2=C(C(OC)=C(O)C=C2)[C@@]([H])([C@H]1CO)C1=CC(OC)=C(OC)C=C1</smiles> is A member of the class of dihydronaphthalenes that is 3,4-dihydronaphthalene-2-carbaldehyde substituted by hydroxymethyl, 3,4-dimethoxyphenyl, methoxy, and hydroxy groups at positions 3R, 4S, 5, and 6, respectively. It is a natural product isolated from Vitex trifolia that exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as aldehyde . It is also related to or classified as dimethoxybenzene, dihydronaphthalenes.