mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)O</smiles> is a methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 4' and a hydroxy group at position 3' respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It is a methoxyaurone and a hydroxyaurone. It derives from an aurone.
The molecule <smiles>C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. It derives from a uridine 5'-monophosphate and a barbituric acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</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 (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-).
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-hexopyranosyl derivatives, respectively. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC(C)/C(=N\\OC)/C(=O)O</smiles> is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. It is an oxime O-ether and a monocarboxylic acid. It derives from an isovaleric acid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-42595. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=O)C=C(C2=CC=C(C=C2)O)OC3=C1C=CC(=C3O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(=O)CC(=O)CC(=O)C(O)=O</smiles> is 2,4,6-trioxoheptanoic acid. It is a conjugate acid of 2,4,6-trioxoheptanoate. It is also related to or classified as trioxo monocarboxylic acid.
The molecule <smiles>OC(=O)c1cccc(c1)C(O)=O</smiles> is A benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of isophthalate(1-). It is also related to or classified as benzenedicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](OC(=O)CCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas,. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, tetrasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)CO</smiles> is an oligosaccharide sulfate consisting of a 3-O-sulfo-beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is D-glucopyranose. Its functional parent is 3-O-sulfo-beta-D-galactose. It is also related to or classified as oligosaccharide sulfate, glycosylglucose derivative.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]</smiles> is a mononitronaphthalene substituted by a nitro group at position 1. It has a role as an environmental contaminant and a mouse metabolite.
The molecule <smiles>CC1=C(SC2=NC=NC(=C12)NCC3=CN=CC=C3)C</smiles> is 5,6-dimethyl-N-(3-pyridinylmethyl)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O</smiles> is progesterone in which the hydrogen at the 15beta position is substituted by a hydroxy group. It is a 15beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.
The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)[O-])O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 5-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-hydroxyoctadecanoic acid.
The molecule <smiles>C[NH2+][C@@H](CCC([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the secondary amino group of N-methyl-L-glutamic acid. Its functional parent is L-glutamate(1-). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin produced by Fusarium to which wheat, barley, maize (corn) and their products are susceptible to contamination. It has the role of mycotoxin. It is also related to or classified as primary alcohol . 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 trichothecene . It is also related to or classified as triol, cyclic ketone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\\CC</smiles> is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and a (15Z)-12-oxophyto-10,15-dienoic acid.
The molecule <smiles>COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1</smiles> is A para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has the role of mycotoxin. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene, para-terphenyl.
The molecule <smiles>CC(C)(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of  methyl tertiary-butyl ether. It has the role of human xenobiotic metabolite. Its functional parent is isobutyric acid. It is a conjugate acid of 2-hydroxyisobutyrate. It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>OC(=O)[C@H](Cc1cc(oc(=O)c1)C(O)=O)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O</smiles> is Musca-aurin-II. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is the prodrug of fluphenazine, an antipsychotic drug used for the symptomatic management of psychosis in patients with schizophrenia. It has a role as a phenothiazine antipsychotic drug, a prodrug and a dopaminergic antagonist. It is a member of phenothiazines, a decanoate ester, an organofluorine compound and a N-alkylpiperazine. It derives from a fluphenazine.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempherol substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl residue at position 3 and a 6-deoxy-alpha-L-mannopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone and a dihydroxyflavone. It derives from a kaempferol.
The molecule <smiles>CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a L-tryptophan derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan.
The molecule <smiles>CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine which carries a propanoyl group at position 2 and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at position N-10. It is an antipsychotic drug that is used for the treatment of chronic schizophrenia. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as phenothiazines, N-(2-hydroxyethyl)piperazine, aromatic ketone, N-alkylpiperazine.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate. It is also related to or classified as steroid phosphate oxoanion.
The molecule <smiles>COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C</smiles> is A dicarboxylic acid monoester that is the monomethyl ester of protoporphyrin. Its functional parent is protoporphyrin. It is also related to or classified as protoporphyrins, dicarboxylic acid monoester.
The molecule <smiles>CN1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO</smiles> is A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a  cyclin-dependent kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as ethanolamines, 2,6-diaminopurines.
The molecule <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C([O-])C=C2O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of diosmetin; major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
The molecule <smiles>CC(C)(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxyisobutyric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of human xenobiotic metabolite. Its functional parent is isobutyrate. It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>CNc1ccccc1</smiles> is A methylaniline that is  aniline carrying a methyl substituent at the nitrogen atom. Its functional parent is aniline.  It is also related to or classified as secondary amine . It is also related to or classified as phenylalkylamine . It is also related to or classified as methylaniline.
The molecule <smiles>C[C@@H](C(=O)[O-])O</smiles> is an optically active form of lactate having (S)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-lactic acid. It is an enantiomer of a (R)-lactate.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>Cc1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is A phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has the role of metabolite. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.     It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, tetrasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>[H][C@@](C)(CCC(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-) . It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl</smiles> is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene.
The molecule <smiles>O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNCCCN)C(CC)C</smiles> is Kojistatin A. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)CC/C=C(\\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O</smiles> is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.
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](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+]</smiles> is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).
The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C</smiles> is Isosakuranetin 7-O-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O</smiles> is A  resin glycoside that is the  tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of metabolite. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. Its functional parent is trans-cinnamic acid. Its functional parent is jalapinolic acid.     It is also related to or classified as decanoate ester . It is also related to or classified as dodecanoate ester . It is also related to or classified as cinnamate ester, tetrasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)O</smiles> is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-).
The molecule <smiles>[H][C@@]12CC(=O)N1CCS2</smiles> is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom.  It is also related to or classified as penams . It is also related to or classified as natural product fundamental parent.
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1</smiles> is A maleate salt obtained by combining carphenazine with two molar equivalents of maleic acid. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as maleate salt.
The molecule <smiles>CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC</smiles> is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a cofactor and a prosthetic group. It is a member of cobalamins and a corrinoid.
The molecule <smiles>N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO</smiles> is (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5</smiles> is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.
The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O</smiles> is A member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as ring assembly, pyrimidone, aminopyrimidine.
The molecule <smiles>CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has the role of antineoplastic agent. It has the role of antiplasmodial drug. It has the role of plant metabolite.     It is also related to or classified as acetate ester . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.