Input: CC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O

Output: The molecule is an amino tetrasaccharide that is beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 f the acetamidogalactopyranose group has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and an oligosaccharide sulfate.


Input: O=S(=O)(O)O/N=C(\CC1=CNC2=CC=CC=C12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.


Input: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

Output: The molecule is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.


Input: CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(C)O)C(C)O)C(=O)N[C@H](CC(C)C)C(=O)O

Output: The molecule is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine, N(6)-acetyl-L-lysine and D-leucine residues coupled in sequence.


Input: O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)CO)O[C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

Output: The molecule is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.


Input: ClC1=CC=C(C2(C3=CC=C(C4=CNN=C4)C=C3)CCNCC2)C=C1

Output: The molecule is a member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of piperidines and a member of monochlorobenzenes.


Input: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3C3=COC=C3)[C@@]21C

Output: The molecule is a limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.


Input: C[C@@H](O)[C@H](NC(=O)C1=CC=C(C#CC2=CC=C(CN3CCOCC3)C=C2)C=C1)C(=O)NO

Output: The molecule is an L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. It has a role as an antimicrobial agent, a lipopolysaccharide biosynthesis inhibitor and an EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor. It is an acetylenic compound, a member of morpholines, a member of benzamides, a L-threonine derivative and a hydroxamic acid.


Output: The molecule is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.


Input: O=C(NC1=CC=C(Br)C=C1)C1=CC=C(N2C(=O)C3=CC=C(C(=O)NC4=CC=C(Br)C=C4)C=C3C2=O)C=C1

Output: The molecule is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.


Output: The molecule is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.


Input: CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O

Output: The molecule is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).


Input: O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO

Output: The molecule is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.


Output: The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


Input: CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13

Output: The molecule is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.


Input: CC(C)(CO)C(=O)C(=O)[O-]

Output: The molecule is a 2-oxo monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 2-dehydropantoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-dehydropantoic acid.


Input: C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

Output: The molecule is a tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antineoplastic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a dioxo monocarboxylic acid and a secondary alcohol.


Input: O=C1C(NCCO)=C(N2CC2)C(=O)C(NCCO)=C1N1CC1

Output: The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 have been replaced by aziridin-1-yl groups while the hydrogens at positions 3 and 6 have been replaced by (2-hydroxyethyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines, an enamine, a primary alcohol, a secondary amino compound and a member of 1,4-benzoquinones.


Output: The molecule is an ammonium salt composed of ammonium and bromide ions in a 1:1 ratio. It is an ammonium salt and a bromide salt.


Input: CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Output: The molecule is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.


Input: CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO

Output: The molecule is a HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 15-HPETE.


Input: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1

Output: The molecule is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.


Input: CC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCCCC(=O)[O-]

Output: The molecule is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialised proresolving mediators It is a conjugate base of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoic acid.


Input: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)[O-]

Output: The molecule is a monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.


Input: [I-];[Na+]

Output: The molecule is a metal iodide salt with a Na(+) counterion. It is an inorganic sodium salt and an iodide salt.


Input: CC[C@H](C)CC/C=C/C=C(\C)[C@@H](O)C/C=C/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCC3=CC(O)=CC(O)=C32)[C@@H]1O

Output: The molecule is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.


Input: CC(C)=CCC/C(C)=C/CSC[C@H]([NH3+])C(=O)[O-]

Output: The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-polyprenyl-L-cysteine; major species at pH 7.3. It is a tautomer of a S-polyprenyl-L-cysteine.


Output: The molecule is a heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli It has a role as an Escherichia coli metabolite. It is a heterodetic cyclic peptide, a dithioacetal and a monohydroxyquinoline.


Output: The molecule is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.


Input: C[C@H](CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O

Output: The molecule is an (omega-1)-hydroxy fatty acid ascaroside consisting of ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of an ascr#11(1-).


Input: C/C=C/C1=CC2=C(C3=C(O)C(O)=C(OC)C(C=O)=C3C(O)O2)C(=O)O1

Output: The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 6, 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.


Input: CNC1=CC2=C(C=C1C)N=C1C(=NC([O-])=NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)CO

Output: The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.


Input: CC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-]

Output: The molecule is a retinoid anion that is the conjugate base of all-trans-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-18-hydroxyretinoic acid.


Input: O=C([O-])CCC(C(=O)[O-])C(O)C(=O)[O-]

Output: The molecule is a tricarboxylic acid trianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homoisocitrate(2-).


Input: C[N+](C)(C)CCOP(=O)([O-])[O-]

Output: The molecule is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.


Input: CC1(C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@@H]2C1=CC[C@@H]1[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)C[C@@H](O)C(C)(C)O)[C@H](O)C[C@@]12C

Output: The molecule is a triterpenoid saponin that is the beta-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin J.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](O)CO

Output: The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.


Input: N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1;O=S(=O)(O)CCO;O=S(=O)(O)CCO

Output: The molecule is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).


Input: CC(C)=CCC[C@H](C)CC(=O)O

Output: The molecule is a citronellic acid that has (S)-configuration. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.


Input: C=CCCCCCCCCCCCCCCC=O

Output: The molecule is a monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 16. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde and a long-chain fatty aldehyde.


Input: O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]

Output: The molecule is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).


Input: CC(=O)N[C@H]1C(OP(=O)(O)OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a N-acyl-D-glucosamine 1-phosphate, an O-phosphoamino acid and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-).


Input: CC(C)=CCC/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\CC/C(C)=C\COP(=O)([O-])O[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.


Input: O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12

Output: The molecule is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor.


Input: CC1=CC2=C(C=C1C(=O)O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1=NC(=O)NC(=O)C1=N2

Output: The molecule is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. It is a flavin mononucleotide, a ribitol phosphate and an aromatic carboxylic acid. It derives from a FMN. It is a conjugate acid of an 8-carboxy-8-demethylriboflavin 5'-phosphate(4-).


Input: CC(C)CCC[C@@H](C)COS(=O)(=O)[O-]

Output: The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.


Input: CO[C@@H]1CC(=O)C=CC[C@@]1(O)/C=C\C1=CC=CC=C1

Output: The molecule is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.


Input: [NH3+]CC[C@@H](O)C[C@H]([NH3+])C(=O)[O-]

Output: The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a 4-hydroxy-L-lysine(1+). It is a conjugate acid of a (4R)-4-hydroxy-L-lysine.


Input: CC(=O)[C@@H](O)COP(=O)([O-])[O-]

Output: The molecule is the dianion resulting from the removal of the two acidic protons from the phosphate group of (2S)-2-hydroxy-3-oxobutyl phosphate. It is a conjugate base of a (2S)-2-hydroxy-3-oxobutyl phosphate.


Output: The molecule is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.


Input: CCCCCCCC/C=C\CCCCCCCCOC[C@@H](O)COP(=O)([O-])[O-]

Output: The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.


Input: CC1=NC(C)=C(C(=O)NC2=CC=C(F)C(C3=NN4C=C(C5=CC=CC=N5)C=NC4=N3)=C2)O1

Output: The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 2,4-dimethyl-1,3-oxazole-5-carboxylic acid with the aromatic amino group of 4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]aniline. A proteasome inhibitor known to be active against the three parasites that cause Chagas disease, leishmaniasis and sleeping sickness. It has a role as a proteasome inhibitor and an antileishmanial agent. It is a member of triazolopyrimidines, a member of pyridines, a member of monofluorobenzenes, a member of 1,3-oxazoles, a ring assembly and an aromatic amide.


Input: CC(C)C/C(=N\O)C(=O)O

Output: The molecule is a monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). It is a ketoxime and a monocarboxylic acid. It derives from an isocaproic acid.


Output: The molecule is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.


Input: CCC(C)CCCCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O

Output: The molecule is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.


Output: The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.


Input: CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]

Output: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.


Output: The molecule is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.


Input: CC1=CN([C@H]2C[C@H](O)[C@@H](COC(=O)NCCC(=O)OC(=O)C3=CC=CC=C3)O2)C(=O)NC1=O

Output: The molecule is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.


Output: The molecule is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.


Output: The molecule appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.


Input: C=C(O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O)C(=O)[O-]

Output: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.


Input: CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(C6=CC=CC=C62)[C@H]3[C@H]54)C1

Output: The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O3, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite and a sodium channel blocker. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.


Output: The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a member of formamides.


Input: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)NC4=C(O)C=CC(C(=O)OC)=C4O)[C@@H]2C[C@@H]1C[C@H]3O

Output: The molecule is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It is functionally related to a platencin A1.


Output: The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.


Input: O=[Cr](=O)([O-])[O-];[Na+];[Na+]

Output: The molecule is an inorganic sodium salt consisting of sodium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent, an oxidising agent, a poison and a diagnostic agent. It contains a chromate(2-).


Input: N#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=NC=NC(N)=C12

Output: The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has a role as an antimetabolite, an antineoplastic agent, a bacterial metabolite and an apoptosis inducer. It is a N-glycosylpyrrolopyrimidine, a nitrile, a ribonucleoside and an antibiotic antifungal agent.


Output: The molecule is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.


Input: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(=O)[O-]

Output: The molecule is a acyl-CoA oxoanion that is the pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.


Input: CC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N1)/C(C)=C1\[N-][C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)[C@@](C)(CC(=O)O)[C@@H]1CCC(=O)O;[Co]

Output: The molecule is a cobalt corrinoid that is precorrin-8 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It derives from a precorrin-8X. It is a conjugate acid of a cobalt-precorrin-8(6-).


Input: N=P(=N)N

Output: The molecule is a phosphorus molecular entity that is phosphine in which the hydrogens are substituted by two imino groups and an amino group. It is a phosphorus molecular entity and a nitrogen molecular entity.


Output: The molecule is the (S)-enantiomer of 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide. It is the active enantiomer of dimethenamid, a herbicide applied to the soil to control various broad-leaved weeds and grasses. It has a role as a herbicide, an agrochemical and an antimitotic. It is an enantiomer of a (R)-dimethenamid.


Output: The molecule is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.


Output: The molecule is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.


Input: CC1=CC[C@H]2[C@H]3C1[C@@]2(C)CC[C@H]3C(C)C

Output: The molecule is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is a sesquiterpene and a bridged compound.


Input: C=CC(C)(O)CC/C=C(\C)C=O

Output: The molecule is a monoterpenoid that is linalool bearing an oxo substituent at position 8. It is a monoterpenoid, a tertiary alcohol and an enal.


Input: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]1CC3

Output: The molecule is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).


Output: The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.


Input: CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2C3=CC=CC4=C3C(=CN4C)C[C@H]21

Output: The molecule is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.


Input: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

Output: The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo groups at positions 3 and 20, hydroxy groups at positions 11 and 17 and a fluoro group at position 6. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


Input: ClC1=CC=C([C@@H](CN2C=CN=C2)OCC2=C(Cl)C=CC=C2Cl)C(Cl)=C1

Output: The molecule is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.


Input: C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]2CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Output: The molecule is a linear tetrasaccharide derivative consisting of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose and beta-D-glucose residues linked sequentially (1->2), (1->3) and (1->4), with the glucose residue linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.


Input: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(=O)O

Output: The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-hydroxyadipic acid. It is functionally related to an adipoyl-CoA.


Input: CC(C)[C@H](NC(=O)O)C(=O)N[C@H](C)C1=NC2=CC=C(F)C=C2S1

Output: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.


Input: CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O

Output: The molecule is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO

Output: The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


Input: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO

Output: The molecule is an ultra-long-chain primary fatty alcohol that is nonacosan-1-ol substituted by a methyl group at position 28. It derives from a hydride of a nonacosane.


Input: CC[NH+](CC)CC1=CC(NC2=CC=NC3=CC(Cl)=CC=C23)=CC=C1O

Output: The molecule is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.


Input: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1

Output: The molecule is a retinal in which the double bond alpha- to the aldehyde group has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It has a role as a human metabolite.


Input: C1=C[CH-]C=C1;[CH-]1[CH-][CH-][CH-][CH-]1;[Ti]

Output: The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanonocenes. It is a bis(eta(5)-cyclopentadienyl)metal(II) and a member of titanocenes.


Input: C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a dihydroxyflavone and a kaempferol O-glucoside.


Input: O=C([O-])CCC(O)(CC(=O)[O-])C(=O)O;[Fe];[Fe];[Fe];[Fe];[Fe];[Fe];[Fe];[Fe];[NH2-];[SH-];[SH-];[SH-];[SH-];[SH-];[SH-];[SH-];[SH-];[SH-]

Output: The molecule is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.


Input: C=C1[C@]2(C)CC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]3(C)[C@@]1(C(=O)OC)C(=O)[C@](C)(O)C2=O

Output: The molecule is a meroterpenoid found in Penicillium rubrum. It has a role as a metabolite, an antibacterial agent and a Penicillium metabolite. It is a meroterpenoid, a carbopolycyclic compound, a cyclic terpene ketone, a carboxylic ester, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


Input: OC1=CC=C([C@@H]2COC3=CC(O)=CC=C3[C@@H]2O)C(O)=C1

Output: The molecule is a member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is a member of hydroxyisoflavans and a member of resorcinols.


Input: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.


Input: CC1=C(N=NC2=CC=C(S(=O)(=O)[O-])C=C2)C(=O)N(C2=CC(Cl)=C(S(=O)(=O)[O-])C=C2Cl)N1

Output: The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).


Input: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)C=CC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Output: The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a butenolide and a cyclic terpene ketone.


Input: CC(=O)O;NC(CO)(CO)CO

Output: The molecule is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has a role as a buffer. It contains a member of Htris.


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O

Output: The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.


Input: C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.


Input: O=C([O-])/C=C/[N+](=O)[O-]

Output: The molecule is a monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-nitroacrylic acid.


Input: O=C(O)C1=C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2COS(=O)(=O)O)O1

Output: The molecule is a disaccharide derivative consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose residues joined by a (1->4) glycosidic bond. It is an enol, an oligosaccharide sulfate and a disaccharide derivative.


Output: The molecule is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.


Input: CN1N=C(C(C)(C)C)C=C1NC(=O)NC1=CC=C(Cl)C=C1

Output: The molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.


Input: [NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Output: The molecule is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.


Input: CC(C)[C@@H]1NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC1=O

Output: The molecule is a homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.


Input: CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3C4=C(C[C@H]23)[C@@H](O)CCC4(C)C)OC1=O

Output: The molecule is a strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position para to the gem-dimethyl group. It is a strigolactone, a secondary alcohol and an indenofuran.


Output: The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders. It has a role as a non-steroidal anti-inflammatory drug, an iron chelator and a non-narcotic analgesic. It derives from an ibuprofen.


Input: NC1=NC2=C(N=C(CNC3=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C3)CN2)C(=O)N1

Output: The molecule is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).


Input: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCCCC(=O)[O-]

Output: The molecule is a hydroxydocosahexaenoate that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.


Output: The molecule is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).


Input: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)C(=O)O)[C@@H](O)[C@H]1O

Output: The molecule is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).


Input: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O

Output: The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


Input: CC1=NC=C(C[N+]2=CSC(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)=C2C)C(N)=N1

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.


Input: CSCC[C@@H](N)C(=O)[O-]

Output: The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.


Input: C[C@H](O)[C@@H]1O[C@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H]1O

Output: The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.


Output: The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).


Input: CC(=O)O[C@@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)/C(C)=C/[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@H](C)C[C@]12OC(C)=O

Output: The molecule is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.


Input: CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCCCC

Output: The molecule is a phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is a phosphatidyl-L-serine and a tetradecanoate ester.


Input: CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1

Output: The molecule is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).


Input: CC1=CC=C(S(=O)(=O)NCC(CN2CCC2)C2=CC=CN=C2)C=C1

Output: The molecule is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.


Input: CNC1=CC=C2N=C3C=CC(=[N+](C)C)C=C3SC2=C1;[Cl-]

Output: The molecule is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.


Input: CCN(CC)C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]1CN

Output: The molecule is a Serotonin and Norepinephrine Reuptake Inhibitor. The mechanism of action of it is as a Norepinephrine Uptake Inhibitor, and Serotonin Uptake Inhibitor.


Input: C/C=C/CCCCC1=C(O)C=C(CC=C(C)C)C(O)=C1C=O

Output: The molecule is a member of the class of benzaldehydes that is benzaldehyde substituted by hydroxy groups at positions 3 and 6, a prenyl group at position 5 and a a hept-5-en-1-yl at position 2. Isolated from Chaetomium globosum and other fungal species, it exhibits radical scavenging activities. It has a role as a radical scavenger, a fungal metabolite and a Chaetomium metabolite. It is a member of benzaldehydes and a member of hydroquinones.


Input: C=CCCCCCCCCCCC/C=C\CCCC

Output: The molecule is an unbranched nineteen-carbon alkadiene with a double bond between C-1 and C-2 and a cis-double bond between C-14 and C-15.


Output: The molecule is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.


Output: The molecule is a chloroolefin that is cyclohexa-1,4-diene substituted by chloro groups at positions 1, 3, 4 and 6. It is a chloroolefin and a cyclohexadiene. It derives from a hydride of a cyclohexa-1,4-diene.


Input: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O

Output: The molecule is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).


Output: The molecule is a dithiocarbamate salt resulting from the formal reaction of ethylenebis(dithiocarbamic acid) with 2 mol eq. of ammonia. A water-soluble crystalline solid, it is a fungicide used to protect fruit, vegetable, and field crops against a wide spectrum of fungal diseases. Mixing amobam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is an ammonium salt and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate) and an ammonium.


Output: The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.


Input: COC1=CC(O)=CC=C1[C@@H]1COC2=CC(O)=CC=C2[C@H]1O

Output: The molecule is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.


Output: The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.


Input: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]

Output: The molecule is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a 14-HDoHE.


Input: CCN1C2=CC3=C(C=C2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)[O-])C2=CC=C(S(=O)(=O)[O-])C=C2C1(C)CCCC(=O)O)C=C(C(C)(C)C)O3

Output: The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.


Input: OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O

Output: The molecule is a trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.


Input: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O

Output: The molecule is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is a tautomer of a S-adenosyl-L-homocysteine.


Input: COC1=CC=C(CC[NH2+]CC(O)COC2=CC=CC(C)=C2)C=C1OC;[Cl-]

Output: The molecule is the hydrochloride salt of bevantolol. It has a role as a calcium channel blocker, a beta-adrenergic antagonist, an antihypertensive agent and an anti-arrhythmia drug. It contains a bevantolol.


Input: C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O

Output: The molecule is a tetracyclic triterpenoid that is lanosta-7,9(11)-dien-21-oic acid substituted by hydroxy groups at positions 3, 16 and 25 and a methylidene group at position 24. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a secondary alcohol, a tertiary alcohol and a tetracyclic triterpenoid. It derives from a hydride of a lanostane.


Input: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)C

Output: The molecule is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.


Input: C1=CC=C(C2=CC=NC3=C2C=CC2=C(C4=CC=CC=C4)C=CN=C23)C=C1;C1=CC=C(C2=CC=NC3=C2C=CC2=C(C4=CC=CC=C4)C=CN=C23)C=C1;C1=CC=C(C2=CC=NC3=C2C=CC2=C(C4=CC=CC=C4)C=CN=C23)C=C1;[Ru+2]

Output: The molecule is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.


Input: O=C(O)/C=C/CCC(=O)O

Output: The molecule is a hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of a hex-2-enedioate.


Output: The molecule is a single-stranded DNA oligonucleotide consisting of five deoxyguanosine, six deoxycytidine, two deoxyadenosine and six thymidine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T. When part of a longer DNA sequence it can exist in a hairpin structure, with hydrogen bonding linking the six complementary base pairs C(2)-G(18), G(3)-C(17), A(4)-T(15), C(6)-G(15), T(6)-A(14) and G(8)-C(13). It has a role as an epitope.


Output: The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Phe, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a peptide antibiotic and a macrocycle.


Input: CC(C)[C@@H](C)C[C@H](OS(=O)(=O)O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a brassinosteroid that is 24-epi-cathasterone on which the hydroxy hydrogen at position 22 has been replaced by a sulfo group. It has a role as a Brassica napus metabolite. It is a 3alpha-hydroxy steroid, a brassinosteroid, a 6-oxo steroid and a steroid sulfate.


Input: C=CC1=C(C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5C=C)[C@@](C)(O)[C@@]4(O)CCC(=O)O)[N-]3;[Fe]

Output: The molecule is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).


Input: CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1;O=C(O)/C=C\C(=O)O

Output: The molecule is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a dexbrompheniramine.


Input: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O

Output: The molecule is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is functionally related to a beta-D-galactose and an alpha-D-mannose.


Output: The molecule is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine.


Input: O=S(=O)(O)O/N=C(/CCC1=CC=CC=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).


Output: The molecule is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.


Output: The molecule is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.


Input: CC1(C)C=CC2=C(C=CC(C3=CC4=CC=C(O)C=C4O3)=C2O)O1

Output: The molecule is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.


Output: The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the active stereoisomer of the racemic herbicide mecoprop. It has a role as a phenoxy herbicide. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.


Output: The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-alpha-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.


Output: The molecule is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).


Input: CC(=O)OP(=O)([O-])[O-]

Output: The molecule is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).


Input: C[C@@](O)(CCO)CC(=O)O

Output: The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.


Output: The molecule is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.


Output: The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.


Input: O=C(O)C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is a 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has a role as an anti-inflammatory agent and a plant metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a 2-(beta-D-glucopyranosyloxy)benzoate.


Input: NC1=NC2=C(N[C@H]3C([S-])=C([S-])[C@@H](COP(=O)(O)O)O[C@H]3N2)C(=O)N1;O=[Mo+2]=S

Output: The molecule is a Mo-molybdopterin cofactor that is MoO2-molybdopterin cofactor in which one of the oxygen atoms attached to molybdenum is replaced by a sulfur atom. It derives from a MoO2-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)(=S)-molybdopterin cofactor(2-).


Input: CC/C(Br)=C\C=C\[C@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1

Output: The molecule is a furofuran that is hexahydrofuro[3,2-b]furan which is substituted at position 2 by a (1E,3E)-4-bromohexa-1,3-dien-1-yl group and at position 5 by a (1R)-3-bromopropadienyl group (the 2R,3aS,5R,6aS diastereoisomer). A natural product first isolated from the red alga Laurencia okamurai Yamada and subsequently found in the sea hare Aplysia kurodai, aplysiallene is an inhibitor of sodium-potassium adenosine triphosphatase. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organobromine compound, a member of allenes and a furofuran.


Input: O=C1C(=O)C2=CC=CC=C2C(O)=C1C1CCC(C2=CC=C(Cl)C=C2)CC1

Output: The molecule is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.


Input: S=C([S-])S

Output: The molecule is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.


Input: NC1=CC=C2N=C3C=CC(N)=CC3=[N+](C3=CC=CC=C3)C2=C1;[Cl-]

Output: The molecule is an organic chloride salt having 3,7-diamino-5-phenylphenazin-5-ium as the counterion. It is commonly used for staining Gram negative bacteria red in smears to contrast with the blue Gram positive organisms. It has a role as a fluorochrome, a histological dye and a photosensitizing agent. It contains a 3,7-diamino-5-phenylphenazin-5-ium.


Input: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O

Output: The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).


Input: C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. It derives from a 3-oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxocholan-24-oyl-CoA(4-).


Input: CC1=CC(O)=C2C(O)=C3C(O)=CC(=O)C=C3C=C2O1

Output: The molecule is a member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has a role as a plant metabolite. It is a benzochromenone, a member of phenols, a naphtho-gamma-pyrone and a heptaketide. It is a conjugate acid of a norrubrofusarin(1-).


Output: The molecule is a doubly-charged organosulfate oxoanion arising from deprotonation of the sulfate OH groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.


Input: C[C@H]1C[C@H](O)[C@@H]2C(=O)C3=C(O)C=CC=C3O[C@]2(C)[C@H]1O

Output: The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.


Input: CC1=C(C(=O)O)C(O)=CC2=CC3=C(C(=O)C4=C(O)C=C(O)C=C4C3=O)C(O)=C12

Output: The molecule is a tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a member of tetracenequinones, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin D3(1-).


Input: NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C=C1;[Na+];[Na+]

Output: The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).


Input: OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is a trehalose, an alpha-D-glucoside and a beta-D-glucoside.


Input: C[C@H]1[C@@H]2CC[C@@H]1[C@H](OC(=O)C1=CC=CC=C1)/C=C\C=C\C(=O)O[C@H]1[C@@H](C)C[C@@H]3[C@]1(O)[C@H](O)[C@@]1(CO)O[C@H]1[C@H]1[C@H]4O[C@]5(C6=CC=CC=C6)O[C@@H]([C@@H](C)[C@@]13O5)[C@@]4(O)[C@](C)(O)C2

Output: The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon thyrsoideum and has been shown to exhibit acaricidal activity. It has a role as a metabolite and an acaricide. It is a diterpenoid, an epoxide, an ortho ester, a terpene lactone and a benzoate ester.


Output: The molecule is a mancude organic heterotricyclic parent that consists of a furan ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has a role as a xenobiotic. It is a member of dibenzofurans, a polycyclic heteroarene and a mancude organic heterotricyclic parent.


Input: O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-];[K+];[K+]

Output: The molecule is a potassium salt that is the dipotassium salt of dichromic acid. It has a role as an oxidising agent, an allergen and a sensitiser. It contains a dichromate(2-).


Input: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=C(N)NC5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1

Output: The molecule is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.


Input: O=[As]([O-])(O)O;[Na+]

Output: The molecule is an inorganic sodium salt that is the monosodium salt of arsenic acid. It has a role as a carcinogenic agent. It contains an arsenate(1-).


Input: O=C([O-])C1=CC=CC=C1C(=O)NC1=CC=CC2=CC=CC=C12

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.


Input: CC[C@@]12CCCN3CC[C@]4(C5=CC=CC(OC)=C5N(C(C)=O)[C@@H]4CC1)[C@H]32

Output: The molecule is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.


Output: The molecule is a dimethoxybenzene that is 2,5-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 4. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a plant metabolite and an antineoplastic agent. It is a polyphenol and a dimethoxybenzene.


Input: CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O

Output: The molecule is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.


Input: O=C([O-])CC([S-])C(=O)[O-];[Au+]

Output: The molecule is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.


Input: O=C(NC1=CC=C2C=CC=CC2=C1)[C@@H]1C[C@@H](O)CN1

Output: The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of trans-4-hydroxy-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative. It derives from a trans-4-hydroxy-L-proline.


Input: CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSC3=NN=NN3C)CS[C@@H]21;[Na+]

Output: The molecule is an organic sodium salt that is the sodium salt of cefmetazole. It has a role as an antimicrobial agent. It contains a cefmetazole(1-).


Input: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)C[C@H](O)[C@@H]2C1=CC(=O)OC1

Output: The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.


Output: The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).


Input: CC(C)=CCC1=C(O)C=C2OC=C(C3=CC=C(O)C=C3O)C(=O)C2=C1O

Output: The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.


Input: C/C(=C\C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(\C)CCOC(=O)[C@@H](N)CCCN([O-])C(=O)/C=C(\C)CCO)NC1=O)CCO;[Fe+3]

Output: The molecule is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).


Output: The molecule is a branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Input: C[N+](C)(C)CCCl

Output: The molecule is a quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has a role as a plant growth retardant.


Output: The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3 It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0).


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C

Output: The molecule is a 4,4'-diapophytoene in which the double bond at position 15 has Z- (cis-) geometry, while those at positions 9, 13, 9' and 13' have E- (trans-) geometry.


Input: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

Output: The molecule is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.


Output: The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.


Input: CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@]32C

Output: The molecule is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.


Input: CCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)[O-])OO

Output: The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10(R)-HPO(6,8,12)TrE.


Input: O=[Mo](=O)([O-])[O-];[Na+];[Na+]

Output: The molecule is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.


Input: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, a 22-hydroxy steroid, a 3beta-sterol, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1O

Output: The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It is functionally related to an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).


Output: The molecule is 1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. It has a role as a protective agent and an antifungal agent. It is a tautomer of a naphthalene-1,2,4-trione.


Input: NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NC1=CC=C2C=CC=CC2=C1

Output: The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


Input: COC1=CC=C(CCNCCCC(C#N)(C2=CC=C(OC)C(OC)=C2)C(C)C)C=C1OC

Output: The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.


Input: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

Output: The molecule is a pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a 3beta-hydroxy steroid. It derives from a hydride of a cycloartane.


Input: O=C([S-])C1=CC(C(=O)[S-])=C[N+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)=C1

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organophosphate oxoanion and an organic sulfur anion. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.


Input: O=C1NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O

Output: The molecule is trianion of inosine 5'-triphosphate arising from deprotonation of three of the four free OH groups of the triphosphate. It has a role as a human metabolite. It is a conjugate base of an ITP.


Output: The molecule is a sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6. It has a role as a xenobiotic, an environmental contaminant and a sweetening agent. It is a sulfamate ester, an organonitrogen heterocyclic compound, an oxacycle and an organic heteromonocyclic compound.


Input: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3CC4C[C@H](OC)OC4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2

Output: The molecule is a diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an anti-inflammatory agent, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a diterpenoid, a furofuran, an acetate ester and an epoxide.


Output: The molecule is a triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin, a cyclic terpene ketone, an aldehyde and a secondary alcohol. It derives from a hydride of an oleanane.


Input: CC(C)=CCC1=C([O-])C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O

Output: The molecule is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is a conjugate base of a kievitone.


Input: CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O

Output: The molecule is a pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a pentacyclic triterpenoid, a terpene lactone, a delta-lactone and a tertiary alcohol.


Output: The molecule is the D-enantiomer of phenylalaninate. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.


Input: CC(=O)C1=C(O)C(CC2=C(O)C(CC=C(C)C)=C(O)C(C(C)=O)=C2O)=C(O)C(C)(CC=C(C)C)C1=O

Output: The molecule is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.


Output: The molecule is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.


Input: CCCCC1=C(C)C2=CC=C(OCC3=CC=CC=C3/C(=C\OC)C(=O)OC)C=C2OC1=O

Output: The molecule is a member of the class of coumarins that is the methyl ester of (2E)-2-(2-{[(3-butyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoic acid. A fungicide active against various fungal infections including downy mildew, blight, powdery mildew and rice blast. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of coumarins, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


Input: CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O

Output: The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is an acetate ester, a member of 2-pyranones and a tetrol.


Output: The molecule is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.


Input: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O

Output: The molecule is a glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-L-fucose and an alpha-D-glucose.


Input: CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1

Output: The molecule is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.


Input: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3

Output: The molecule is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)[O-]

Output: The molecule is a hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.


Input: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C\C(=O)[C@]23C(=O)N[C@@H](CC2=CNC4=CC=CC=C24)[C@@H]3[C@@H]1C

Output: The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


Output: The molecule is a D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-allothreonine.


Input: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC

Output: The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.


Input: COC1=CC=C2N=C3[C@@H]4CCCN4C(=O)C4=CC=CC=C4N3C(=O)C2=C1

Output: The molecule is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.


Output: The molecule is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.


Output: The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 1. It is a vinylaziridine and a member of 1-vinylaziridines.


Input: C=CCO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H]2CO[C@@]3(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)C(=O)O2)O1

Output: The molecule is the carbohydrate acid derivative anion formed by proton loss from the carboxy group of alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone.


Input: CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O

Output: The molecule is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]

Output: The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.


Input: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]3CCC(=O)[C@@H](C)O3)O2)C(=O)NC1=O

Output: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.


Output: The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0).


Input: CC1(C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Output: The molecule is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.


Input: CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O

Output: The molecule is a methyl-branched fatty acid that is cerotic acid substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.


Output: The molecule is the ion of overall charge -3 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.


Input: CSCCCCCCC[C@H](NO)C(=O)O

Output: The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.


Input: COC1=CC(C(=O)N2CCC(N3CCN(C)CC3)CC2)=CC=C1NC1=NC=C2C(=N1)N(C)C1=CC=CC=C1C(=O)N2C

Output: The molecule is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.


Input: CC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-]

Output: The molecule is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.


Input: CC(C)[C@@]12C[C@@H](O)[C@@H](C)[C@@H]1C2

Output: The molecule is a thujane monoterpenoid in which which a (1R,4S,5S)-thujane skeleton is substituted at C-3 with a hydroxy group, with the new asymmetric centre at C-3 having R-configuration. It is a thujane monoterpenoid and a secondary alcohol.


Output: The molecule is a beta2-Adrenergic Agonist. The mechanism of action of it is as an Adrenergic beta2-Agonist.


Output: The molecule is a 4-oxo monocarboxylic acid anion that is the conjugate base of 3-oxocyclopentanecarboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.


Input: CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)O

Output: The molecule is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alkenyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).


Input: NC(=O)C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is a conjugate base of an alpha-NADH.


Input: C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(/O)C3=CC=C(O)C(O)=C3)C1=O)C2=O

Output: The molecule is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.


Output: The molecule is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.


Input: C/C1=C\CC[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1

Output: The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an antineoplastic agent, an actin polymerisation inhibitor, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.


Output: The molecule is a tryptophan derivative having a chloro substituent at the 7-position of the indole ring. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid, a chloroindole and an organochlorine compound.


Input: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O

Output: The molecule is a branched amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a 3-sulfated galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.


Input: CC(C)CCCCCCCCCCCC(=O)[O-]

Output: The molecule is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion, a saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of an isopentadecanoic acid.


Input: COC1=C(OC)C(OC)=CC(C[C@H]2C3=C(OC)C(OC)=C(OC)C=C3CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCC3=CC(OC)=C(OC)C(OC)=C3[C@@H]2CC2=CC(OC)=C(OC)C(OC)=C2)=C1;[Cl-];[Cl-]

Output: The molecule is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.


Output: The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).


Input: CCC(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

Output: The molecule is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.


Input: COC(=O)CC1=C(O)C=C(O)C=C1OC(=O)C1=CC(OC)=C(O)C(OC)=C1

Output: The molecule is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.


Output: The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.


Output: The molecule is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-isoleucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin (1-12). It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-12).


Input: COCC1=CN=C(C2=N[C@](C)(C(C)C)C(=O)N2)C(C(=O)[O-])=C1;[NH4+]

Output: The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It contains a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox-ammonium.


Input: COC(=O)[C@@H](N)CC(C)C

Output: The molecule is the methyl ester of L-leucine. It is an alpha-amino acid ester, a methyl ester and a L-leucine derivative.


Input: CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO

Output: The molecule is a HPETE anion that is the conjugate base of 5-HPETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 5-HPETE.


Output: The molecule is an iridodial that is (1R,2R)-2-[(2R)-1-oxopropan-2-yl]cyclopentanecarbaldehyde substituted by a methyl group at position 2 (2S-stereoisomer). It has a role as a plant metabolite.


Input: CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]23O[C@H](C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C(=O)O)[C@@H]1C

Output: The molecule is an organic heterotricyclic compound and tetramic acid derivative isolated from a mutant strain of Saccharothrix syringae. Nocamycin E exhibits considerably lower antibacterial activity than the corresponding methyl ester, nocamycin I. It has a role as a bacterial metabolite. It is a gamma-lactam, an enol, a monocarboxylic acid, an olefinic compound, an organic heterotricyclic compound, a spiroketal and a member of tetramic acids. It is a conjugate acid of a nocamycin E(2-).


Input: CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It has a role as a bacterial metabolite. It is a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).


Input: O=CNCC(=O)O

Output: The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.


Output: The molecule is a magnesium hydroxide in which the magnesium atom is bound to two hydroxide groups. It has a role as an antacid and a flame retardant.


Output: The molecule is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).


Output: The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.


Input: CCCCC(N)=O

Output: The molecule is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.


Input: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CC[NH+](C2)[C@@H]13)C1=CC=CC=C1N4

Output: The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogamine. It is the major microspecies at pH 7.3. It is a conjugate acid of an ibogamine.


Input: CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Output: The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.


Input: O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO

Output: The molecule is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O

Output: The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).