anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO is a docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)([O-])[O-])CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl.[Na+].[Na+] is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).
The molecule CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as oxolanes , cyclic terpene ketone , tirucallane triterpenoid .
The molecule COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl is (-)-Pericosine Do. It has the role of metabolite . It is also related to or classified as cyclitol  . It is also related to or classified as methyl ester  .
The molecule C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)O)OC is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.
The molecule 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)CNC 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)CNC is 1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O is a steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 16beta-hydroxyestradiol. It is a conjugate acid of a 16-epiestriol 3-O-(beta-D-glucuronide)(1-).
The molecule CN\\1C2=CC=CC=C2S/C1=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C\\5/N(C6=CC=CC=C6S5)C is the cationic form of BoBo-1, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
The molecule S(O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O S(O[C@H]1[C@H](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)O[C@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O is an amino disaccharide consisting of 2-O-sulfo-alpha-L-idopyranuronic acid and 2-acetamido-D-galatopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . Its functional parent is 2-O-sulfo-alpha-L-idopyranuronic acid . It is also related to or classified as acetamides , amino disaccharide , oligosaccharide sulfate , carbohydrate acid derivative .
The molecule CC(=O)CCCC([O-])=O CC(=O)CCCC([O-])=O is an oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group. Its functional parent is hexanoate .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as 5-oxo monocarboxylic acid anion , oxo fatty acid anion .
The molecule Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1 Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1 is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. Its functional parent is queuine . It is also related to or classified as epoxide  . It is also related to or classified as pyrrolopyrimidine .
The molecule CN(C)CCc1c[nH]c2cccc(O)c12 CN(C)CCc1c[nH]c2cccc(O)c12 is A tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has the role of hallucinogen . It has the role of serotonergic agonist . It has the role of drug metabolite . It has the role of fungal metabolite . It has the role of human xenobiotic metabolite . Its functional parent is N,N-dimethyltryptamine . It is also related to or classified as phenols  . It is also related to or classified as tryptamine alkaloid , tertiary amino compound , hydroxyindoles .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl phospho oligosaccharide that consists of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).
The molecule CCCCCCCCNS(=O)(=O)[O-] is an organic sulfamate oxoanion that is the conjugate base of octylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an octylsulfamic acid.
The molecule CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O is majusculamide B. It has the role of metabolite . It is also related to or classified as amino acid amide .
The molecule C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O is A CDP-sugar having abequose as the sugar component. It is a conjugate acid of CDP-abequose(2-) . It is also related to or classified as CDP-sugar  .
The molecule CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as oxolanes , cyclic terpene ketone , tirucallane triterpenoid .
The molecule C(C(=N)C(=O)O)C(=O)O is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is a ketimine, a C4-dicarboxylic acid and an aspartic acid derivative. It derives from a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-).
The molecule NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O is A nitrotyrosine comprising tyrosine having a nitro group at the 3-position on the phenyl ring. It is also related to or classified as nitrotyrosine , 2-nitrophenols , non-proteinogenic alpha-amino acid , C-nitro compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C is 4-methoxy-N-[(5S,6S,9R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1 CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1 is A dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. Its functional parent is semicarbazide . It is also related to or classified as dicarboximide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  .  It is also related to or classified as methyl sulfide  . It is also related to or classified as 1,2-thiazoles .
The molecule CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+).
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O is an N-(1,2-saturated acyl)sphinganine having a tetracosanoyl group attached to the nitrogen atom. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a N-(1,2-saturated acyl)sphinganine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
The molecule CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .  It is also related to or classified as 3-oxo-Delta(5)-steroid  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .
The molecule CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O is majusculamide A. It has the role of metabolite . It is also related to or classified as amino acid amide .
The molecule Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1 Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1 is A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as tetrahydrofolate .
The molecule O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H] O=C1N2[C@@]3([C@@]4([C@]5([N+](CC4)(C\C(\[C@](C5)(C3=CC1)[H])=C\CO)[O-])[H])C=6C2=CC(=C(C6)OC)OC)[H] is A monoterpenoid indole alkaloid with formula C23H26N2O5, originally isolated from the seeds of Strychnos nux-vomica. It has the role of plant metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  .    It is also related to or classified as delta-lactam  . It is also related to or classified as aromatic ether , organic heterohexacyclic compound , monoterpenoid indole alkaloid , olefinic compound .
The molecule CC1(C(NC(=O)C1=O)CC2=CC=C(C=C2)O)C is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a biologically active redox cofactor used by Mycobacterium smegmatis carveol dehydrogenase in the oxidation of carveol. It has a role as a cofactor. It is a member of phenols and a member of pyrrolidin-2-ones.
The molecule CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C is a pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a peripheral nervous system drug. It derives from an antipyrine.
The molecule [Kr+] [Kr+] is krypton(.1+). It is also related to or classified as inorganic radical cation , monoatomic krypton .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1 Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1 is an member of the class of phenylureas that is urea having 4-chlorophenyl and 4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl groups attached at positions 1 and 3 respectively. It is also related to or classified as phenylureas , thiophenes , 1,3-thiazoles , monochlorobenzenes .
The molecule CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O CC[C@H]1N(C2CCCC2)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)NC3CCN(C)CC3)=NC=C2N(C)C1=O is A member of the class of tetrahydropterins that is 7,8-dihydropteridin-6(5H)-one substituted by {2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino, methyl, ethyl, and cyclopentyl groups at positions 2, 5, 7R, and 8, respectively. It is a polo-like kinase 1 (PLK1) inhibitor with antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , cyclopentanes , monomethoxybenzene , piperidines , tetrahydropterin , substituted aniline , secondary amino compound , tertiary amino compound .
The molecule C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4 C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4 is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and pyrrolidin-1-yl groups, respectively. It is also related to or classified as pyridines , pyrrolidines , quinazolines .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C is N-[(5S,6S,9S)-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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)NC(=O)C)O)O is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.
The molecule CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a rac-lactic acid.
The molecule CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C is A  tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite . It is also related to or classified as ether  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tirucallane triterpenoid .
The molecule CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\Cl)OC is malyngamide B. It has the role of metabolite . It is also related to or classified as N-acylpyrrolidine .
The molecule C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO is 4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dioleoylglycerol. It is an enantiomer of a 2,3-dioleoyl-sn-glycerol.
The molecule COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC is an organic heteropentacyclic compound, an alkaloid antibiotic, a botanical anti-fungal agent and a berberine alkaloid. It has a role as an antilipemic drug, a hypoglycemic agent, an antioxidant, a potassium channel blocker, an antineoplastic agent, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor, an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor, an EC 1.21.3.3 (reticuline oxidase) inhibitor, an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 2.7.11.10 (IkappaB kinase) inhibitor, an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor and a metabolite.
The molecule CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl is 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-purinyl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule C[C@](CO)([C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O is dianion of 4-CDP-2-C-methyl-D-erythritol arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 4-CDP-2-C-methyl-D-erythritol.
The molecule C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N is A nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is also related to or classified as nitrile  .    It is also related to or classified as organofluorine compound  . It is also related to or classified as pyridines , thiophenes , aryl sulfide .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl is 4-chloro-N-[3-(3-methyl-1-piperidinyl)propyl]-2-thieno[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1 is a benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide. It has a role as a diuretic and an antihypertensive agent. It is a benzothiadiazine and a thiazide.
The molecule CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)OO is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid in which the chiral centre at position 14 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoate.
The molecule CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC CCCCCCC[C@@H](C\C=C\CCC(=O)N(C)C\C(C\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\Cl)OC is malyngamide A. It has the role of metabolite . It is also related to or classified as dicarboximide  .
The molecule [H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C [H][C@@]12[C@@H](O)CC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C is an androstanoid that is androst-4-ene-3,17-dione substituted by an alpha-hydroxy group at position 15. It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is androst-4-ene-3,17-dione . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  .  It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as androstanoid .
The molecule CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1 CCC1=C(C(=O)C(N)=O)C2=C(OCC([O-])=O)C=CC=C2N1CC1=CC=CC=C1 is A dicarboxylic acid monoamide(1-) that is the conjugate base of varespladib resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoamide(1-)  .
The molecule CC(=CCC1=C2C(=C(C=C1OC)OC)[C@@H](C[C@H](O2)C3=CC=CC=C3)O)C is a hydroxyflavan that is (2S)-flavan substituted by hydroxy group at position 4, methoxy groups at positions 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
The molecule CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)[NH+](C)C)O is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A.
The molecule C(#N)SO is a sulfur oxoacid that is sulfenic acid in which the hydrogen attached to the sulfur has been replaced by a cyano group. It has a role as an oxidising agent, an antiviral agent, an antibacterial agent, an antifungal agent, a rat metabolite and a human metabolite. It is a one-carbon compound and a sulfur oxoacid.