mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NCc1ccccc1</smiles> is A primary amine compound having benzyl as the N-substituent. It has been isolated from  Moringa oleifera (horseradish tree). It has the role of allergen. It has the role of plant metabolite. It has the role of EC 3.5.5.1 (nitrilase) inhibitor. It is also related to or classified as aralkylamine . It is also related to or classified as primary amine .
The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)[C@@H](CO)OC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is 2,3-di-(10Z-heptadecenoyl)-sn-glycerol. It is also related to or classified as di(10Z)-heptadecenoylglycerol . It is also related to or classified as 2,3-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 34:2 .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CN=CC=C4)F</smiles> is 2-fluoro-N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]benzamide. 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](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14351. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A hexadecatrienoate that is the conjugate base of (7Z,10Z,13Z)-hexadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecatrienoate .
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)CC(C4=CC=C(C=C4)O)O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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(=O)CCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (7Z,10Z,13Z)-hexadecatrienoyl-CoA(4-). Its functional parent is (7Z,10Z,13Z)-hexadecatrienoate. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C</smiles> is a steroid ester that is the 3,12-diacetyl derivative of digoxigenin. It is a 14beta-hydroxy steroid and a steroid ester. It derives from a digoxigenin.
The molecule <smiles>[H]C(=O)C(O)c1ccc(O)c(O)c1</smiles> is A hydroxyaldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions. It is a metabolite of noradrenaline. It has the role of neurotoxin. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as catechols . It is also related to or classified as hydroxyaldehyde .
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC(O)=O</smiles> is the (9Z,11E,13E,15Z)-isomer of parinaric acid. It is a conjugate acid of cis-parinarate. It is also related to or classified as parinaric acid .
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CC3=CC=C(C=C3)O)C(=O)O)C</smiles> is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.
The molecule <smiles>O(C/C=C(\CC/C=C(/C)\CC/C=C(\CCC=C(C)C)/C)/C)P(OP(=O)(O)O)(=O)O</smiles> is A polyprenol diphosphate having (Z,Z,Z)-geranylgeraniyl (nerylneryl) as the polyprenyl component. Its functional parent is (Z,Z,Z)-geranylgeraniol. It is a conjugate acid of nerylneryl diphosphate(3-). It is also related to or classified as geranylgeranyl diphosphate .
The molecule <smiles>CCCC1=CC(=NO1)C(=O)NC2CCCCC2</smiles> is N-cyclohexyl-5-propyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(C2)/C=C/C3=CC(O)=C(O)C=C3)/C=C/C(C)=C)C(O)=O</smiles> is 6-{5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-hydroxy-2-[(1E)-3-methylbuta-1,3-dien-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>N[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O</smiles> is A L-phenylalanine derivative that is L-phenylalanine substituted by a phenyl group at position 4 of the phenyl ring. It is also related to or classified as benzenes, biphenyls, L-phenylalanine derivative.
The molecule <smiles>C(CC(=O)O)CN=C(N)N</smiles> is the 4-guanidino derivative of butanoic acid. It has a role as a fungal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a 4-guanidinobutanoate. It is a tautomer of a 4-guanidinobutanoic acid zwitterion.
The molecule <smiles>C=1(C=C(C(=CC1)O[SiH3])[N+]([O-])=O)N(C(C)=O)[SiH3]</smiles> is an acetamide that is acetaminophen (paracetamol) substituted on the phenolic oxygen and the amido nitrogen with trimethylsilyl groups. Its functional parent is paracetamol. It is also related to or classified as acetamides.
The molecule <smiles>CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O</smiles> is A straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@](O)(CCO)CC(O)=O</smiles> is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of (S)-mevalonate. It is also related to or classified as 3,5-dihydroxy-3-methylpentanoic acid .
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp which has beta- configuration at the anomeric carbon. Its functional parent is beta-maltose. It is also related to or classified as alpha-D-Glcp-(1->4)-[alpha-D-Glcp-(1->6)]-D-Glcp .
The molecule <smiles>C1CC(C(CC1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCOCCN</smiles> is a member of the class of benzamides in which benzamide is substituted on nitrogen by a 2-(2-aminoethoxy)ethyl group and at the para-position by a 2-hydroxy-4-phenylcyclohexyl group. It is an ether and a member of benzamides. It derives from a benzamide.
The molecule <smiles>S(C1=CC=C(C=C1)NC(=O)C)(C2=CC=C(C=C2)N)(=O)=O</smiles> is A secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. Its functional parent is dapsone. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .  It is also related to or classified as sulfone . It is also related to or classified as acetamides.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH2+]1[C@@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C=C3)O)O)O</smiles> is A chromenol that is 2-(4-hydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a conjugate acid of (4S)-2,3-dehydroleucopelargonidin(1-). It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as enol . It is also related to or classified as polyphenol, chromenol.
The molecule <smiles>CC(O)(CCO)CC(O)=O</smiles> is A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position. Its functional parent is valeric acid. It is a conjugate acid of 3,5-dihydroxy-3-methylpentanoate. It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>CCC(=O)NNC(=O)c1ccccc1O</smiles> is 2-hydroxy-N'-propionylbenzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with ammonia. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid.
The molecule <smiles>C1=2[C@@H](C(=C(OC1=CC(=CC2O)O)C3=CC=C(C(=C3)O)O)O)O</smiles> is A chromenol that is 2-(3,4-dihydroxyphenyl)-4H-1-benzopyran carrying four additional hydroxy substituents at positions 3, 4, 5 and 7. It is a conjugate acid of (4S)-2,3-dehydroleucocyanidin(1-). It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as enol . It is also related to or classified as polyphenol, chromenol.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-13412. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-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 <smiles>O=C(CCCCCCCCCCCC)CCCCCCCCC(O)=O</smiles> is 10-oxo-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate.
The molecule <smiles>C1(COC(C1COC2OC(C(O)C(O)C2O)CO)C=3C=CC(=C(C3)OC)O)CC=4C=C(C(=CC4)O)OC</smiles> is [4-(4-hydroxy-3-methoxybenzyl)-2-(4-hydroxy-3-methoxyphenyl)tetrahydro-3-furanyl]methyl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C1CN2C=C(N=C2OC1)[N+](=O)[O-]</smiles> is a member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is a C-nitro compound, a member of imidazo[2,1-b][1,3]oxazines and a bicyclic nitroimidazole.
The molecule <smiles>O1C(C2C(C(OC2)C3=CC(OC)=C(O)C=C3)C1)C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4</smiles> is 4-[4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>[C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)OC(\C=C\C=2C=CC(=C(C2)OC)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as phenols .
The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CSC3=C(C=CC(=N3)CCC=C)C#N</smiles> is 5-acetyloxy-6-bromo-2-[[(6-but-3-enyl-3-cyano-2-pyridinyl)thio]methyl]-1-methyl-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C</smiles> is an oxysterol that is cholesterol carrying two additional hydroxy groups at the 4beta and 7alpha positions. It has a role as a human xenobiotic metabolite. It is an oxysterol, a 7alpha-hydroxy steroid, a triol, a 3beta-sterol, a 4-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>OC1=C(C=C(C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C=C1)O</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>S(C1=CC=CC=C1C=NO)(C=2C=CC=CC2)(=O)=O</smiles> is 2-(benzenesulfonyl)benzaldehyde oxime. It is also related to or classified as aldoxime . It is also related to or classified as sulfone .
The molecule <smiles>OC(=O)CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CC</smiles> is (4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O(CC(C(CC1=CC(OC)=C(O)C(OC)=C1)CO)CC2=CC(OC)=C(O)C(OC)=C2)C3OCC(O)C(O)C3O</smiles> is Ssioriside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC1C(NC(=O)N1)CCCCCC(=O)[O-]</smiles> is conjugate base of dethiobiotin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dethiobiotin.
The molecule <smiles>S(C1=CC=C(C=C1)N=O)(C2=CC=C(C=C2)N)(=O)=O</smiles> is A sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. Its functional parent is dapsone.  It is also related to or classified as sulfone . It is also related to or classified as nitroso compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(cc1)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1</smiles> is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. 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]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside; major species at pH 7.3. It is also related to or classified as oxonium betaine.
The molecule <smiles>CC1=CC(=CC=C1)C(=O)[O-]</smiles> is a toluate that is the conjugate base of m-toluic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a m-toluic acid.
The molecule <smiles>C1(OC2C(C(C(C(O2)C)O)O)O)=CC(=C3C(=C1)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(O)C=C5)O</smiles> is 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(pentopyranosyloxy)-4H-chromen-7-yl 6-deoxyhexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCN1C2=CC=CC=C2N=C1SCC3=NC4=C(C(=C(S4)C(=O)OCC)C)C(=O)N3</smiles> is 2-[[(1-ethyl-2-benzimidazolyl)thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Delphinidin 3-(6-p-coumaroylgalactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(CO)O</smiles> is an alkylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding octadecyl ether. It is used in cosmetics as a stabilising ingredient and skin-conditioning agent.
The molecule <smiles>COC=1C=C(C=CC1O)C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O</smiles> is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-13428. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> is the hydrochloride salt of givinostat. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>OC(=O)CCC\C=C\CC\C=C\CCCCCCCCCCCCCC</smiles> is 5,9-tetracosadienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>[C]</smiles> is carbon atom. It has the role of macronutrient. It is also related to or classified as nonmetal atom . It is also related to or classified as carbon group element atom.
The molecule <smiles>Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and rhodium(III) as the metal component. It is a rhodium coordination entity and a perchlorometallate anion.
The molecule <smiles>OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone glycoside that is eriodictyol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is an Nrf2 activator and provides protection against cisplatin-induced toxicity. It has the role of radical scavenger. It has the role of plant metabolite. Its functional parent is eriodictyol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an amino disaccharide that is 2-acetamido-alpha-D-glucose in which the hydroxy group at position 3 has been glycosylated by a beta-L-fucosyl group. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C</smiles> is an organic heterotricyclic compound that is metazocine in which the methyl group at the N-position is replaced by an allyl group. It has the role of opioid analgesic. It has the role of opioid receptor antagonist. It is also related to or classified as organic heterotricyclic compound, organic hydroxy compound, tertiary amino compound, olefinic compound.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13404. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC</smiles> is Ethylene glycol distearate. It is also related to or classified as fatty acid ester .
The molecule <smiles>COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])N</smiles> is a phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. It is an alpha-amino acid ester and a phenylalanine derivative. It derives from a 4-nitrophenylalanine.
The molecule <smiles>C=1(C=C2OC(C(C(C2=C(C1)O)=O)O)C=3C=CC(=CC3)O)OC4C(C(C(C(O4)CO)O)O)O</smiles> is 3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CO3</smiles> is 2-[[2-furanyl(oxo)methyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester. It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>CCCC(CCC)C(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.
The molecule <smiles>C1=C(OC)C(=CC(/C=C/C(NCCC2=CC(=C(C=C2)O)O)=O)=C1)OC</smiles> is (2E)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)acrylamide. Its functional parent is dopamine. It is also related to or classified as carboxamide .
The molecule <smiles>CC[NH+](CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> is A tertiary ammonium ion that is the conjugate acid of givinostat resulting from the protonation of the tertiary amino group; Major species at pH 7.3. It is a conjugate acid of givinostat. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)O</smiles> is the monocarboxylate anion of cromoglycic acid. It is a conjugate base of a cromoglycic acid. It is a conjugate acid of a cromoglycate(2-).
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@H]([C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@]8(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(C)=O)[C@@H](O)C8)C(=O)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(=O)C)O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O)NC(C)=O)O)NC(C)=O)O)O</smiles> is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is also related to or classified as glucosamine oligosaccharide, N-glycan derivative, amino oligosaccharide.
The molecule <smiles>N[C@H](CC([O-])=O)C([O-])=O</smiles> is an aspartate(2-) that is the conjugate base of D-aspartate(1-). It is also related to or classified as aspartate(2-) .