anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC(C)CC(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O CCCCC(C)CC(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E)-4,6-dimethyldec-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC is A mannosylinositol phosphorylceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is Ins-1-P-Cer(t18:0/2,3-OH-26:0) . It is a conjugate acid of Man-1-6-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-) . It is also related to or classified as mannosylinositol phosphophytoceramide  .
The molecule CC(=C(C(=O)O)O)C is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a 3-methylbut-2-enoic acid. It is a tautomer of a 3-methyl-2-oxobutanoic acid.
The molecule CCCCC(C)\C=C(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O CCCCC(C)\C=C(C)\C=C\C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as enol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , cyclic ketone .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has the role of epitope . It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc  .
The molecule CC(=O)n1cc(O)c2ccccc12 CC(=O)n1cc(O)c2ccccc12 is A hydroxyindole that is indoxyl in which the hydrogen attached to the nitrogen is replaced by an acetyl group. It is also related to or classified as acetamides , heteroaryl hydroxy compound , N-acylindole , hydroxyindoles .
The molecule C[C@H]1CC([C@]23[C@]1(O2)[C@@]45CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]4(CC3)C)C(=O)O5)C(=O)O)C(=C)C)(C)C is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.
The molecule C([C@H](C(=O)O)O)OP(=O)(O)O is the D-enantiomer of 3-phosphoglyceric acid It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glycerate(3-).
The molecule CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC is methyl tumonoate A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .
The molecule C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indolyl carboxylate ester. It derives from a D-arabinitol.
The molecule CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O is tumonoic acid G. It has the role of metabolite . It is also related to or classified as depsipeptide  .
The molecule CCNc1nc(NC(C)C)nc(SC)n1 CCNc1nc(NC(C)C)nc(SC)n1 is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has the role of herbicide . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .
The molecule C[C@@H](C(=O)[O-])NC(=O)[C@@H]1CCC[NH2+]1 is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Ala. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Pro-Ala.
The molecule [H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO [H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO is ADP-D-glycero-D-manno-heptose. It has the role of Escherichia coli metabolite . It is a conjugate acid of ADP-D-glycero-D-manno-heptose(2-) . It is also related to or classified as ADP-glycero-D-manno-heptose .
The molecule CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O is tumonoic acid F. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .
The molecule CC[C@H](C)C(=O)CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1 [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\[C@@H](CC)O)O1 is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as icosanoid anion .
The molecule CCCCC(C)\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O CCCCC(C)\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O is tumonoic acid E. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .
The molecule C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12 C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12 is the L-enantiomer of lupinic acid. It is a conjugate acid of L-lupinate . It is also related to or classified as lupinic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .
The molecule CCCCCCCCCCC\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 CCCCCCCCCCC\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 an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. 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 4-saturated trans-2-enoyl-CoA(4-)  .
The molecule CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5 is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a quinolin-3-yl group. A dual PI3K/mTOR inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is an imidazoquinoline, a nitrile, a member of quinolines, a ring assembly and a member of ureas.
The molecule OC(C(CCS(O)(=O)=O)N)=O OC(C(CCS(O)(=O)=O)N)=O is A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. Its functional parent is homocysteine . It is also related to or classified as amino sulfonic acid , carboxyalkanesulfonic acid , non-proteinogenic alpha-amino acid .
The molecule CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O is tumonoic acid C. It has the role of metabolite . It is also related to or classified as depsipeptide  .
The molecule C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
The molecule COC(=O)C[C@@H]1C2=CC(=C(C=C2OC3=C1C4=C(C[C@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)C(=C3)O)O)O is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of Trichilia catigua and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of catechols.
The molecule CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O is tumonoic acid B. It has the role of metabolite . It is also related to or classified as depsipeptide  .
The molecule C1=CC=C2C(=C1)C(=O)NC(=N2)CC3=CC=C(C=C3)O is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has a role as a Penicillium metabolite. It is a member of quinazolines and a member of phenols.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O is conjugate base of GDP-alpha-D-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O CCCCCCC\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O is tumonoic acid A. It has the role of metabolite . It is also related to or classified as N-acyl-amino acid .
The molecule C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2 C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2 is A fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood. It has the role of antibacterial drug .   It is also related to or classified as monofluorobenzenes  . It is also related to or classified as monocarboxylic acid , N-alkylpiperazine , fluoroquinolone antibiotic .
The molecule [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1 [C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\C/C=C\C=C\C(CC)O)O1 is an icosanoid anion that is the conjugate base of 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy fatty acid anion , icosanoid anion .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is a conjugate base of an all-trans-decaprenyl diphosphate.
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C is A  triterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, hydroxy groups at positions 2 and 6 and a (6E,10E)-2,6,10-trimethyltrideca-2,6,10-trien-13-yl group at position 5. Isolated from resinous exudate of Pistacia lentiscus and Commiphora mukul, it exhibits cytotoxicity towards prostrate cancers. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as triterpenoid  . It is also related to or classified as carbobicyclic compound .
The molecule C(C(CCC)C)(CCCC(C)C)C C(C(CCC)C)(CCCC(C)C)C is A branched alkane consisting of decane bearing three methyl substituents at positions 2, 6 and 7. It is also related to or classified as alkane  .
The molecule C[N+](C)(C)C[C@@H](CC(=O)O)O is a carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of a (R)-carnitine. It is an enantiomer of a (S)-carnitinium.
The molecule CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O is A  dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .
The molecule S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C\C S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C\C is Paulomycin B. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C(COP(=O)(O)O)N is the ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain. It has a role as a human metabolite, an algal metabolite and a mouse metabolite. It is a phosphoethanolamine and a primary amino compound. It is a conjugate acid of an O-phosphonatoethanaminium(1-).
The molecule C=1(C=CC=CC1)CC(C)N C=1(C=CC=CC1)CC(C)N is A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group. It is also related to or classified as primary amine  .
The molecule CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C is A dicarboxylic acid diamide isolated from the fungus Metulocladosporiella and has been shown to exhibit antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dicarboxylic acid diamide .
The molecule Cc1ncc(cc1O)C([O-])=O Cc1ncc(cc1O)C([O-])=O is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-] is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-isoconazole and nitric acid. It contains a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole nitrate.
The molecule Oc1ccc2c(c1)occ(O)c2=O Oc1ccc2c(c1)occ(O)c2=O is 3,7-dihydroxychromen-4-one. It has the role of metabolite . It is also related to or classified as chromones .
The molecule [O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O [O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O is dicarboxylate anion of N(2)-malonyl-D-tryptophan. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C(C1=CC2=C(C=C1)OCO2)C(NCC)C C(C1=CC2=C(C=C1)OCO2)C(NCC)C is A secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is also related to or classified as benzodioxoles , secondary amino compound .
The molecule COC1=C(C=C(C=C1)/C=C/CO)OC is a primary alcohol that is cinnamyl alcohol substituted by methoxy groups at positions 3' and 4' respectively. It is a dimethoxybenzene and a primary alcohol. It derives from an (E)-cinnamyl alcohol.
The molecule Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1 Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1 is protosappanin A. It has the role of metabolite . It is also related to or classified as catechols  .
The molecule CSC(=O)[C@H](O)COP([O-])([O-])=O CSC(=O)[C@H](O)COP([O-])([O-])=O is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as thioester  . It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC=C2C(=C1)C3=CC=CC=C3S2=O is a member of the class of dibenzothiophenes that is the 5-oxo derivative of dibenzothiophene. It has a role as a metabolite. It derives from a dibenzothiophene.
The molecule Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1 Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1 is A  homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has the role of plant metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as polyphenol , homoisoflavonoid .
The molecule C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O is an iron chelate resulting from the combination of equimolar amounts of iron(3+) and nitrilotriacetate(3-). It has the role of mutagen . It has the role of carcinogenic agent . It is also related to or classified as iron chelate .
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)O)O)O is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the diphosphate group of alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
The molecule CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O is A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , thienothiazine , heteroaryl hydroxy compound .
The molecule [H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1 [H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1 is Isopropylidene derivative of sappanol. It has the role of metabolite . It is also related to or classified as 1-benzopyran .
The molecule C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O is A carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . 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 pyrrolidin-2-ones  . It is also related to or classified as pyrazoles , cyclopropanes .
The molecule C([C@@H](CO)O)C(=O)C(=O)O is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid which is substituted at positions 4 and 5 by hydroxy groups (the 4S-enantiomer). It is a 2-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a pentonic acid. It derives from a D-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-L-arabinonic acid.
The molecule COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C is Mibefradil. It has the role of T-type calcium channel blocker . It is also related to or classified as tetralins .