mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 5-chloropentanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O</smiles> is a tetramethoxyflavone that is flavone substituted by methoxy groups at positions 6, 7, 8 and 6' and hydroxy groups at positons 5 and 2' respectively. It has a role as a plant metabolite and an anti-asthmatic drug. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4O)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C</smiles> is a tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an acetate ester, a member of furans, an enoate ester, a cyclic ether, a secondary alcohol and a methyl ester. It derives from a tiglic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(C)(C)C</smiles> is a hexadecanoate ester in which the carboxy hydrogen of hexadecanoic acid has been replaced by a tert-butyl group. It is a hexadecanoate ester and a tert-butyl ester.
The molecule <smiles>S(OC1=CC=2OC=C(C3=CC=C(O[C@H]4O[C@H](C(O)[C@@H](O)C4O)C(O)=O)C=C3)C(=O)C2C=C1)(O)(=O)=O</smiles> is daidzein 4'-glucuronide-7-sulfate. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>O1[C@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of an alpha-D-mannopyranose residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-mannitol. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>C1=CC=C(C(=C1)N)S</smiles> is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 6-bromohexanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)NC(=O)C</smiles> is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from a N-ethylsuccinimide.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of peonidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a peonidin 3-O-beta-D-glucoside.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC/C=C/C1=CC(=O)C2=CC=CC=C2N1O</smiles> is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound.
The molecule <smiles>CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of  Ajuga bracteosa. It has the role of antifeedant. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CC1(CON(C1=O)CC2=CC=CC=C2Cl)C</smiles> is a oxazolidinone that is 1,2-oxazolidin-3-one substituted by a 2-chlorobenzyl group at position 2 and two methyl groups at position 4. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of monochlorobenzenes and an oxazolidinone.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)CO</smiles> is an amino trisaccharide consisting of two alpha-D-mannopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. Its functional parent is alpha-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. It derives from a beta-D-glucose 6-phosphate(2-). It is a conjugate base of a salicin 6-phosphate.
The molecule <smiles>CC(=CCC1=CC=CC=C1O)C</smiles> is a member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group. It is a member of phenols, an olefinic compound and a polymer.
The molecule <smiles>C1=2N3C(C(=C4N=C(C(=C5N(C(=C(C6=NC(=C1C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=C5)[Mg]3)C=9C=CC=CC9)C=C4)C=%10C=CC=CC%10)=CC2</smiles> is magnesium tetraphenylporphyrin. It has the role of fluorochrome. It is also related to or classified as magnesium porphyrin.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-42664. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N(C23CN(C3)C(=O)C4CCCC4)S(=O)(=O)CC5=CC=CC=C5)CO</smiles> is LSM-42610. It is also related to or classified as benzenes, ring assembly, azetidines.
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)C(=O)C</smiles> is N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>C1CCN2[C@H](CN(C1)CCC(F)(F)F)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is [(8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-bromobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N</smiles> is the 3-(uracil-1-yl) derivative of L-alanine. It is a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It derives from a uracil. It is a tautomer of a 3-(uracil-1-yl)-L-alanine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid.
The molecule <smiles>CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1</smiles> is bimatoprost. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CCCCCCCCCCCCCC(C)C=O</smiles> is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.
The molecule <smiles>CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO</smiles> is (2R,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA.
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)C4=CC=C(C=C4)N)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-aminobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 4-aminobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C(=O)N</smiles> is the simplest monocarboxylic acid amide, obtained by formal condensation of formic acid with ammonia. The parent of the class of formaldehydes. It has a role as a solvent. It is a monocarboxylic acid amide, a one-carbon compound and a member of formamides. It derives from a formic acid. It is a tautomer of a formimidic acid.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)OC)CC=C)C3=CC(=C(C=C3)O)OC</smiles> is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols.
The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1</smiles> is A  diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has the role of antibacterial drug. It has the role of allergen. It has the role of Escherichia coli metabolite. It is also related to or classified as aminoglycoside.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CC1=C2CC(CC[C@@]2(C[C@@H](C1)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)C)C(=C)CO[C@H]5[C@@H]([C@H]([C@@H](O5)[C@@H](CO)O[C@H]6[C@@H]([C@H]([C@@H](O6)[C@@H](CO)O)O)O)O)O</smiles> is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside.
The molecule <smiles>CCC(C)(C)N</smiles> is a primary aliphatic amine that is butan-2-amine substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>CC1=CN(C(=O)C=C1)C2=CC=CC=C2</smiles> is a pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an antipyretic.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cyanogenic glycoside that is (4R)-4-hydroxycyclopent-2-ene-1-carbonitrile attached to a beta-D-glucopyranosyloxy at position 1. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as aliphatic nitrile . It is also related to or classified as cyanogenic glycoside, monosaccharide derivative.
The molecule <smiles>C(=S)(S)S</smiles> is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.
The molecule <smiles>COc1cc2C[C@H](C)[C@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is Yunnankadsurin B. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A long-chain fatty acid that is icosanoic acid carrying a 3-hydroxy substituent. It has the role of metabolite. Its functional parent is icosanoic acid. It is a conjugate acid of 3-hydroxyicosanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 3-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>CC1(C2CC1C(=C)C(C2)O)C</smiles> is a pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has a role as a GABA modulator, a plant metabolite, a volatile oil component and a mouse metabolite. It is a pinane monoterpenoid, a secondary alcohol and a carbobicyclic compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CN)O)O)N)N)N)O)CO)CO)O)O</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).
The molecule <smiles>CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CSCC[C@@H](C(=O)O)N</smiles> is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.
The molecule <smiles>COc1cc2[C@H](OC(=O)C(\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC</smiles> is A  lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has the role of metabolite. It has the role of neuroprotective agent. Its functional parent is angelic acid. It is also related to or classified as lignan .  It is also related to or classified as fatty acid ester .   It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, oxacycle, organic heterotetracyclic compound.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A polypeptide mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has the role of mimotope. It is also related to or classified as polypeptide . It is also related to or classified as lipopeptide.
The molecule <smiles>C1CC(=O)C(C1CC(=O)[O-])C/C=C\\CCOS(=O)(=O)[O-]</smiles> is a 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3 It is a 5-oxo monocarboxylic acid anion and an organosulfate oxoanion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9S)-8-[(2-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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COS(=O)(=O)O</smiles> is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a one-carbon compound and an alkyl sulfate. It is a conjugate acid of a methyl sulfate(1-).
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)[O-])NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC(=O)N)[NH3+]</smiles> is a peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of an apelin-12.