mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)CO)O</smiles> is N-(13Z-docosenoyl)-phytosphingosine. Its functional parent is erucate. It is also related to or classified as N-acylphytosphingosine .
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O</smiles> is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate.
The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)(O)O)/C)/C)C</smiles> is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.
The molecule <smiles>O=C1N(O)[C@@H](C(=O)N[C@H]1CC2CCCCC2)C[C@@]3(C4=C(C=CC=C4)N5[C@H]3N[C@H](C6=CC=CC=C6)CC5=O)C</smiles> is Haenamindole. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)OO</smiles> is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-).
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN1CCC(CC1)CN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine derivative in which 10H-phenothiazine has an N-methylpiperidin-4-ylmethyl substituent at the N-10 position. It has a role as a sedative and an antiemetic. It is a member of phenothiazines and a member of piperidines. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an aromatic amide, a member of cyclopropanes, a member of benzodioxoles and an organofluorine compound.
The molecule <smiles>CCCCC(=O)C(=O)O</smiles> is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1</smiles> is an imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position. It has the role of central nervous system depressant. It has the role of sedative. It has the role of GABA agonist. It is also related to or classified as imidazopyridine.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC</smiles> is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran.
The molecule <smiles>[O-]N=O</smiles> is the nitrogen oxoanion formed by loss of a proton from nitrous acid. It has the role of human metabolite. It is also related to or classified as nitrogen oxoanion, reactive nitrogen species, monovalent inorganic anion.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25384. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 alpha-mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate.
The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexacosanoic acid. It is a hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 2-hydroxyhexacosanoic acid. It is a conjugate acid of a 2-hydroxyhexacosanoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two beta-D-galactose units joined via a (1->6)-linkage. It is also related to or classified as beta-D-Galp-(1->6)-D-Galp .
The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N</smiles> is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO</smiles> is N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC</smiles> is a tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has a role as an algal metabolite. It is a wax ester and a tetradecanoate ester. It derives from a tetradecan-1-ol.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(OC)NC(O[C@H]([C@H](C=C(C(CC(N(C1=C2)[C@@H]4O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]4O)OC)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is 9-O-methyl-ansacarbamitocin A1. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0).
The molecule <smiles>C(=O)([H])/C=C/CCCCCCCC/C=C\CCC</smiles> is (2E,12Z)-hexadecadienal. Its functional parent is sphinga-4E,14Z-dienine-1-phosphate(1-). It is also related to or classified as trans-2,3-unsaturated fatty aldehyde .
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([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25525. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-]</smiles> is a cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO</smiles> is LSM-25515. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO</smiles> is N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O</smiles> is azobenzene carrying a single sulfonate substituent at the para-position. It is an arenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a p-azobenzenesulfonate.
The molecule <smiles>CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC</smiles> is cascade blue. It has the role of fluorochrome. It is also related to or classified as aminonaphthalene.
The molecule <smiles>O([C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O)C(O[C@@H]2CO)O</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has the role of human metabolite. Its functional parent is lactose. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid.
The molecule <smiles>[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O</smiles> is CBQCA reagent. It has the role of fluorochrome. It is also related to or classified as benzoic acids, quinolines.
The molecule <smiles>C[N+](C)(C)[O-]</smiles> is a tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine. It has a role as an osmolyte, a metabolite and an Escherichia coli metabolite. It derives from a trimethylamine.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO</smiles> is LSM-25537. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC</smiles> is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of nonan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from a nonan-1-ol.
The molecule <smiles>CC(C)[C@H](C(=O)O)O</smiles> is the R-enantiomer of 2-hydroxy-3-methylbutyric acid. It derives from a D-valine. It is a conjugate acid of a (R)-2-hydroxy-3-methylbutyrate. It is an enantiomer of a (S)-2-hydroxy-3-methylbutyric acid.
The molecule <smiles>[N]=O</smiles> is A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom. It has the role of neurotransmitter. It has the role of bronchodilator agent. It has the role of vasodilator agent. It has the role of radical scavenger. It has the role of signalling molecule. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as nitrogen oxide, inorganic radical, reactive nitrogen species.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has the role of human metabolite. Its functional parent is sphingosine. Its functional parent is sphing-4-enine. It is also related to or classified as glycosylsphingoid.
The molecule <smiles>OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F</smiles> is A member of the class of  triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis. It has the role of xenobiotic. It has the role of P450 inhibitor. It has the role of environmental contaminant. Its functional parent is 1,3-difluorobenzene. It is also related to or classified as tertiary alcohol . It is also related to or classified as difluorobenzene . It is also related to or classified as conazole antifungal drug, triazole antifungal drug.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. 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)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-alpha-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-alpha-D-Galp.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO</smiles> is LSM-25381. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1C=CC(=O)N(C1=O)C</smiles> is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil.
The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is (2R,3S,4S)-leucocyanidin. It is also related to or classified as (2R,3S,4S)-leucoanthocyanidin . It is also related to or classified as leucocyanidin .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (5Z,8Z,11Z)-icosatrienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:6. It derives from a (5Z,8Z,11Z)-icosatrienoic acid and an alpha-linolenic acid.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H]([C@@H](C=C3)O)C(=O)OC)O</smiles> is a member of the class of xanthones that is methyl (1S)-2,9-dihydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, a secondary alcohol and a methyl ester.
The molecule <smiles>CC1=CCC(C1(C)C)C2=CCC(CC2)C(C)O</smiles> is a secondary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO</smiles> is LSM-25555. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)[C@@H](NCC(O)=O)C</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the amino group is replaced by a carboxymethyl group. It is a marine metabolite which acts as a fish attractant. It has the role of animal metabolite. It has the role of marine metabolite. Its functional parent is iminodiacetic acid. It is also related to or classified as amino dicarboxylic acid, L-alanine derivative.
The molecule <smiles>CCS(=O)(=O)O.CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O</smiles> is an organosulfonate salt obtained by combining nintedanib with one molar equivalent of ethanesulfonic acid. A kinase inhibitor used for the treatment of idiopathic pulmonary fibrosis and cancer. It has a role as an angiogenesis inhibitor, an antineoplastic agent, a fibroblast growth factor receptor antagonist, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a nintedanib(1+).
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)CF)O</smiles> is an acyl-CoA oxoanion that results from the removal of four protons from the phosphate groups of fluoroacetyl-CoA. Protonated to pH 7.3. It is a conjugate base of a fluoroacetyl-CoA.
The molecule <smiles>[Na+].CCCCCC([O-])=O</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has the role of human metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12</smiles> is Goe 6976. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It is also related to or classified as organic heterohexacyclic compound, indolocarbazole.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 13S-HOTrE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 13(S)-HOTrE.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound.
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC</smiles> is 2-[(2R,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl 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](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</smiles> is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It is a triterpenoid saponin, a tetrasaccharide derivative and a heterocyclyl sulfate. It is a conjugate acid of a holothurin A3(1-). It derives from a hydride of a lanostane.