anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(=O)CC(=O)NC1=C(O)C=CC=C1 OC(=O)CC(=O)NC1=C(O)C=CC=C1 is A dicarboxylic acid monoamide that is malonamic acid in which the amino group is substituted by a (2-hydroxyphenyl)amino group. It has the role of fungal xenobiotic metabolite . Its functional parent is malonamic acid .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=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 is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O is (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid  .
The molecule COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC is an  alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has the role of microtubule-destabilising agent . It has the role of plant metabolite .  It is also related to or classified as alkaloid  . It is also related to or classified as acetamides , aromatic ether , carbotricyclic compound .
The molecule CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1 CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1 is A deuterated compound that is harmine in which all three hydrogen atoms of the methoxy group are replaced by deuterium. Its functional parent is harmine . It is also related to or classified as deuterated compound .
The molecule CC(=CCC/C(=C/C(OC)OC)/C)C is a monoterpenoid that is the acetal obtained by formal condensation of citral with methanol. It is an acetal, an olefinic compound and a monoterpenoid. It derives from a citral.
The molecule CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br is a bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has a role as a reagent. It is an aryl sulfide, a C-nitro compound and a bromoindole.
The molecule CCCC(C)C(=O)CC CCCC(C)C(=O)CC is A dialkyl ketone that is 4-methylheptane substituted by an oxo group at position 3. It has the role of flavouring agent . It has the role of alarm pheromone . It has the role of mammalian metabolite . It is also related to or classified as dialkyl ketone  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O is an amino trisaccharide consisting of beta-D-mannopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-glucopyranosyl residues joined sequentially by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a glucosamine oligosaccharide.
The molecule [H]C(CN)=C([H])CNCCCN [H]C(CN)=C([H])CNCCCN is A triamine comprising spermidine having a double bond at the 2-position. Its functional parent is spermidine . It is also related to or classified as triamine  .
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS is dianion of 3'-dephospho-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule COC1=CC(CC(=O)C([O-])=O)=CC=C1O COC1=CC(CC(=O)C([O-])=O)=CC=C1O is A 2-oxo monocarboxylic acid anion that is the conjugate base of vanilpyruvic acid, arising from deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is 3,4-dihydroxyphenylpyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule C1CC[NH+]=CC1 is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.
The molecule Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide .
The molecule CC(=O)N(O)c1ccc(cc1)-c1ccccc1 CC(=O)N(O)c1ccc(cc1)-c1ccccc1 is A hydroxamic acid that is biphenyl-4-amine bearing N-hydroxy and N-acetyl substituents. Its functional parent is biphenyl-4-amine . It is also related to or classified as hydroxamic acid .
The molecule C\C=C\C(=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\C=C\C(=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 is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .
The molecule [H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1 [H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1 is A diester that is pentanedioic acid in which the carboxy groups are replaced by (4-formyl-2-methoxyphenoxy)carbonyl and {[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl groups. It has the role of flavouring agent . Its functional parent is (-)-menthol .   It is also related to or classified as diester  . It is also related to or classified as benzaldehydes , monomethoxybenzene .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-).
The molecule [O-][Re](=O)(=O)=O [O-][Re](=O)(=O)=O is tetraoxorhenate(1-). It is also related to or classified as rhenium oxoanion , monovalent inorganic anion .
The molecule C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCC1=NC=CC=C1 CCCCCCC1=NC=CC=C1 is A member of the class of pyridines that is pyridine carrying a hexyl substituent at position 2. It has the role of flavouring agent . It is also related to or classified as pyridines .
The molecule C(C(=O)[C@@H](C(=O)[O-])O)OP(=O)([O-])[O-] is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
The molecule CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has the role of antidepressant . It has the role of serotonin uptake inhibitor . It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide .
The molecule CCCCCCCCC\C=C\C(=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 CCCCCCCCC\C=C\C(=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 is tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-)  .
The molecule [H]C(=O)CCCCCC\C=C/C [H]C(=O)CCCCCC\C=C/C is an 8-decenal in which the double bond has Z configuration. It has the role of flavouring agent . It is also related to or classified as 8-decenal  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[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)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol.
The molecule [O-][Re]([O-])(=O)=O [O-][Re]([O-])(=O)=O is tetraoxorhenate(2-). It is also related to or classified as rhenium oxoanion , divalent inorganic anion .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F is (6R,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCC(O)CC([O-])=O CCCCCCCCCCCCCC(O)CC([O-])=O is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 3-hydroxy fatty acid anion  .
The molecule CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C is [(8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C is N-ethyl-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H]C(=O)CCCCCCC([H])=C([H])C [H]C(=O)CCCCCCC([H])=C([H])C is A decenal in which the C=C bond is located at the 8-9 position. It is also related to or classified as decenals .
The molecule [H]C12C(=O)CC3(C)C(C(=O)C)CCC3([H])C2([H])CCC4([H])CC(=O)CCC14C [H]C12C(=O)CC3(C)C(C(=O)C)CCC3([H])C2([H])CCC4([H])CC(=O)CCC14C is A C21-steroid that is 5alpha-pregnane substituted by oxo groups at positions 3, 11 and 20. It is a metabolite of progesterone. It is also related to or classified as 3-oxo-5alpha-steroid  .  It is also related to or classified as 11-oxo steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .
The molecule CC/C=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.
The molecule [H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O [H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O is A salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has the role of antineoplastic agent . It has the role of proteasome inhibitor .  It is also related to or classified as organochlorine compound  . It is also related to or classified as salinosporamide  . It is also related to or classified as organic heterobicyclic compound , beta-lactone , gamma-lactam .
The molecule OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O is an N-D-glucosylarylamine that is D-glucopyranose in which the hydroxy group at position 1 is replaced by an anilino group. It is also related to or classified as N-D-glucosylarylamine  . It is also related to or classified as substituted aniline .
The molecule C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O is (2R)-annullatin F. Its functional parent is (2R,9S)-annullatin H . It is also related to or classified as 1-benzofurans .
The molecule CC/C=C\\C/C=C\\CCCOS(=O)(=O)[O-] is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. 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 a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate.
The molecule C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O is (8S)-annullatin E. Its functional parent is 2-hydroxymethyl-3-pentylphenol . It is also related to or classified as phenols  .
The molecule [Tb+3] [Tb+3] is terbium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as terbium molecular entity .
The molecule 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)CCCCC(=O)[O-])O is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA.
The molecule OC(=O)CC(=CC(O)=O)C(O)=O OC(=O)CC(=CC(O)=O)C(O)=O is A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of aconitate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule [Cd] [Cd] is an element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. It is also related to or classified as cadmium molecular entity .
The molecule CCCCCC1=C(CO)C(O)=CC=C1 CCCCCC1=C(CO)C(O)=CC=C1 is A member of the class of phenols that is phenol substituted by hydroxymethyl and pentyl groups at positions 2 and 3, respectively. It has the role of fungal metabolite .  It is also related to or classified as phenols  . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as benzyl alcohols .
The molecule C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3 is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.
The molecule CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C is LSM-37591. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12 COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12 is 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal. It is a conjugate acid of aflatoxin B1 C(8)-monoaldehyde(1-) . It is also related to or classified as coumarins .
The molecule CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.
The molecule [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC is an organic cation that is the conjugate acid of (S)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C1=CC=C(C=C1)S/C(=C(/C(=C(/SC2=CC=CC=C2)\\N)/C#N)\\C#N)/N is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene.
The molecule [Ba+] [Ba+] is barium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as barium cation .
The molecule [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C is an organic cation that is the conjugate acid of (S)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of Laudanosine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6 is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid.
The molecule C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-] C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-] is major microspecies at pH 7.3. Its functional parent is L-glutamate(1-) . Its functional parent is N(6)-hydroxy-L-lysine zwitterion . It is also related to or classified as zwitterion  .
The molecule C(CCC(=O)O)C[C@H](CCS)S is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.
The molecule NCCC\C=N\CCCN NCCC\C=N\CCCN is N-[(E)-4-aminobutylidene]propane-1,3-diamine. Its functional parent is spermidine . It is also related to or classified as imine  .
The molecule [NH3+]CC(=O)NCC(=O)NCC([O-])=O [NH3+]CC(=O)NCC(=O)NCC([O-])=O is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Gly. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion  .
The molecule CCCCCCCCCCCCC[C@@H](O)CC(O)=O CCCCCCCCCCCCC[C@@H](O)CC(O)=O is (R)-3-hydroxypalmitic acid. It is also related to or classified as 3-hydroxypalmitic acid  . It is also related to or classified as (3R)-3-hydroxy fatty acid  .
The molecule CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=C(C=C3)CCCCCC(=O)O)C(=O)O)Cl is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.
The molecule 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 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 is LSM-37557. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H]\C(C)=C/C(O)=O [H]\C(C)=C/C(O)=O is A but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has the role of plant metabolite . It is a conjugate acid of crotonate . It is also related to or classified as 2-butenoic acid  .
The molecule O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H] O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H] is A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-pentapeptide; major species at pH 7.3. It is also related to or classified as peptide anion , carbohydrate acid derivative anion .