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

Output: The molecule is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


Input: NC(C(=O)[O-])C(=O)COP(=O)([O-])[O-]

Output: The molecule is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.


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

Output: The molecule is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.


Input: OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

Output: The molecule is an anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component. It has a role as a metabolite. It derives from a cyanidin cation.


Input: O=C1NC(=O)C2=C(N1)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C4NC(=O)NC5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1O)C=N2

Output: The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.


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

Output: The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.


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

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.


Output: The molecule is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary alcohol, a member of piperidines and a tertiary amino compound.


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

Output: The molecule is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.


Input: NCCCC[C@H](NC(=O)CCN)C(=O)[O-];[H+]

Output: The molecule is a dipeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of beta-alanyl-L-lysine. It is a conjugate base of a beta-alanyl-L-lysinium. It is a tautomer of a beta-alanyl-L-lysine.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Output: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It is a dodecanoate ester and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine.


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

Output: The molecule is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.


Input: [N-]=[N+]=NCCCNC(=O)CCCC(=O)O

Output: The molecule is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.


Output: The molecule is a 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has a role as a human metabolite, a neuroprotective agent, a human blood serum metabolite and a biomarker. It is a conjugate base of an apelin-12(3+).


Input: [NH3+][C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C=O)[C@@H](O)[C@@H]1O

Output: The molecule is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.


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

Output: The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate.


Output: The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.


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

Output: The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


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

Output: The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).


Output: The molecule is an amino aldehyde obtained by partial reduction of the carboxy group of L-histidine It is an amino aldehyde and a member of imidazoles. It is a conjugate base of a L-histidinal(1+).


Input: CC1=CC=CC=C1C(OCC[NH+](C)C)C1=CC=CC=C1;[Cl-]

Output: The molecule is a hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.


Input: CC(C)=CCC1=CC(C2=COC3=CC(O)=CC=C3C2=O)=CC=C1O

Output: The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.


Input: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O

Output: The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is a phosphatidic acid, a decanoate ester, an octadecanoate ester and a 1,2-diacyl-sn-glycerol 3-phosphate.


Output: The molecule is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.


Output: The molecule is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.


Input: N=C1C2=C(N=CN1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)N([C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C=N2

Output: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of all four phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.


Input: COC1C(C2=CC=CC=C2)C(C2=CC=CC=C2)C(O)C(=O)N1C

Output: The molecule is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.


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

Output: The molecule is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.


Input: CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=C(N(C)C)C=C2)N(C)C(=O)[C@@H]2CCCN2C1=O

Output: The molecule is a cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite.


Input: COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@H]3N(C)CC2)N(C)CC4

Output: The molecule is a macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position. It is a macrocycle, a member of isoquinolines, a tertiary amino compound, a member of phenols and a bisbenzylisoquinoline alkaloid. It derives from a hydride of an oxyacanthan.


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

Output: The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.


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

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


Input: OC1=CC=C2C(=C1)O[C@H](C1=CC(O)=C(O)C(O)=C1)[C@H](O)[C@H]2C1=C(O)C=C(O)C2=C1O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)C2

Output: The molecule is a ring assembly that consist of (+)-catechin and epirobinetinidol units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a hydroxyflavan and a ring assembly. It derives from a (+)-catechin.


Input: CCN(CC)C1=CC=C(C(=C2C=CC(=[NH+]C3=CC=CC=C3)C3=CC=CC=C23)C2=CC=C(N(CC)CC)C=C2)C=C1;[Cl-]

Output: The molecule is an iminium salt composed of 4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a night blue(1+).


Input: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

Output: The molecule is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

Output: The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


Input: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C=O

Output: The molecule is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.


Input: O=C([O-])C1=C(C2=C(O)NC3=CC=CC=C23)C=C(C2=CNC3=CC=CC=C23)N1

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(C(=O)O)=CC(O)=C1[O-]

Output: The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-hexaprenyl-4,5-dihydroxybenzoic acid.


Input: [NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])[C@@H](O)[C@@H]1O

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


Input: COC1=CC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H]2O)=CC(OC)=C1OC

Output: The molecule is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a gallate ester and a member of methoxybenzenes.


Input: [NH3+]C(CC1=CC(I)=C(OC2=CC(I)=C(OS(=O)(=O)[O-])C(I)=C2)C(I)=C1)C(=O)[O-]

Output: The molecule is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.


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

Output: The molecule is a docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid.


Output: The molecule is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound.


Input: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@@H](C3=COC(=O)C=C3)C[C@H]3O[C@]132

Output: The molecule is a bufadienolide toxin originally isolated from the venom of the Chinese toad Bufo gargarizans; it is also one of the glycosides in the traditional Chinese medicine ChanSu, with potential cardiotonic activity. Although the mechanism of action of it is a specific Na+/K+-ATPase inhibitor and has been shown to reduce blood pressure in a rat model of preeclampsia.


Output: The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.


Output: The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.


Output: The molecule is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.


Input: CC[C@]12C=CC[NH+]3CC[C@]4(C(=NC5=CC=CC=C54)[C@@](O)(C(=O)OC)C1)[C@@H]32

Output: The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.


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

Output: The molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.


Input: CCCC(=O)C(=O)O

Output: The molecule is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.


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

Output: The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.


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

Output: The molecule is a dTDP-sugar having beta-D-fucofuranose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-D-fucofuranose(2-).


Input: C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O

Output: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.


Output: The molecule is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.


Input: O=C(NC1CCNCC1)C1=C(NC(=O)C2=C(F)C=CC=C2F)C=NN1

Output: The molecule is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.


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 derives from a platencin A1.


Input: COC1=CC(O)=C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3C2=C1

Output: The molecule is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.


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

Output: The molecule is a beta-D-Galp-(1->6)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta configuration. It is functionally related to a beta-D-mannose.


Output: The molecule is a sesquiterpenoid that is benzoic acid substituted by a hydroxy group at position 3 and a (2S)-2-hydroxy-6-methylheptan-2-yl group at position 4. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a sesquiterpenoid, a monohydroxybenzoic acid and an aromatic alcohol.


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

Output: The molecule is a 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is a conjugate base of a (4R)-4-hydroxy-L-lysine(1+).


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

Output: The molecule is a hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a hexuronic acid and an aldehyde. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.


Input: CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

Output: The molecule is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.


Input: CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

Output: The molecule is a hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has a role as a human metabolite. It is a hydroxypregnenolone, a 16alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.


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

Output: The molecule is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-beta-D-galactosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylgalactose derivative.


Input: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O

Output: The molecule is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying a palmitoyl group at position 2 and three stearoyl groups at positions 3, 6 and 6' It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a trehalose sulfate and a sulfoglycolipid. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).


Input: CC1=CC(O)=C([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)C=C1C

Output: The molecule is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.


Input: CCCCCC(=O)C1=C(O)C=C2CC3=CC(O)=CC([O-])=C3C(=O)C2=C1[O-]

Output: The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid anthrone. It is a conjugate base of a norsolorinic acid anthrone.


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

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.


Input: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]

Output: The molecule is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.


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

Output: The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.


Output: The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. It is an olefinic compound, a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.


Output: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It derives from an ethanolamine.


Output: The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1C(=O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O

Output: The molecule is a class I yanuthone that is yanuthone E in which the secondary hydroxy group has been oxidised to the corresponding ketone. It is the only one of the sixteen yanuthones described up to 2015 to display strong antimicrobial activity. It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a dicarboxylic acid monoester and a tertiary alcohol. It derives from a yanuthone E and a 3-hydroxy-3-methylglutaric acid.


Input: COC1=CC(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])=CC=C1O

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid obtained by deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.


Input: CC1=CC(=O)C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)=CN1

Output: The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of cefpiramide. It is a conjugate base of a cefpiramide.


Input: CC(=O)NC1=CC=C(N=NC2=C(N)C=CC3=CC(S(=O)(=O)[O-])=CC(O)=C23)C(S(=O)(=O)[O-])=C1

Output: The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).


Input: [NH3+][C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-])C(=O)[O-]

Output: The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a gamma-Glu-Phe.


Input: COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3=CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]12

Output: The molecule is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.


Output: The molecule is a polycyclic cage that is the S,S-dioxide of 9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane. It is a polycyclic cage and a member of sulfamides.


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

Output: The molecule is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.


Output: The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has a role as a mouse metabolite. It derives from a henicosanoic acid.


Input: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O

Output: The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a triacontane.


Input: O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.


Input: CCC[C@H](CCCCCCCC1=CC(O)=CC(O)=C1C(=O)O[C@H](CCC)CCCCCCCC1=CC(O)=CC(O)=C1)OC(C)=O

Output: The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.


Input: CC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12

Output: The molecule is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.


Input: O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1C[C@@](OC(=O)/C=C/C2=CC=C(O)C(O)=C2)(C(=O)[O-])C[C@@H](O)[C@@H]1O

Output: The molecule is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.


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

Output: The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of an ADP and an ADP(2-).


Input: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C

Output: The molecule is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.


Input: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCC(=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 fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA.


Input: O=C(O)C1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=CC(O)=CC=C21;O=C(O)C1=CC=C2C(=O)OC3(C4=CC=C(O)C=C4OC4=CC(O)=CC=C43)C2=C1

Output: The molecule is a commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has a role as a tracer and a fluorescent dye. It contains a 5-carboxyfluorescein and a 6-carboxyfluorescein.


Output: The molecule is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.


Input: NC1=C(S(=O)(=O)[O-])C=C(NC2=CC=C(S(=O)(=O)[O-])C(NC3=NC(Cl)=NC(NC4=CC=CC(S(=O)(=O)[O-])=C4)=N3)=C2)C2=C1C(O)C1=CC=CC=C1C2O

Output: The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.


Input: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

Output: The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranosyl, beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranoyl residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


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

Output: The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


Input: O=C(O)CCC1=C2CC3=C(CCC(=O)O)C(CC(=O)O)=C(CC4=C(CC(=O)O)C(CCC(=O)O)=C(CC5=C(CC(=O)O)C(CCC(=O)O)=C(CC(=C1CC(=O)O)N2)N5)N4)N3

Output: The molecule is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).


Input: CO/N=C(/C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C

Output: The molecule is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.


Output: The molecule is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.


Input: N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)O

Output: The molecule is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has a role as a human metabolite. It is a glutathione derivative, an organic disulfide and a dicarboxylic acid monoamide.


Output: The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b (d18:1/C18:0); major species at pH 7.3. It is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-) and an anionic ganglioside. It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).


Input: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)C1=CSC(N)=N1

Output: The molecule is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.


Input: CCCCCCCCCCCCCCCCC[C@@H](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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.


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

Output: The molecule is a dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is a conjugate base of an O-methylmalonylcarnitine.


Output: The molecule is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.


Input: COC1=CC(=O)C=C(C[C@H]2[C@]3(C)CC[C@@H]4[C@]5(CCC[C@]4(C)C(=O)OC5)[C@H]3CC[C@]2(C)O)C1=O

Output: The molecule is a diterpenoid that is 15,17-epoxypodocarpan-15-one substituted by a hydroxy group at position 13, methyl groups at positions 8 and 13 and a (5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl group at position 14 (the 13alpha,14beta stereoisomer). Isolated from the marine sponge Petrosia corticata, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diterpenoid, a meroterpenoid, a gamma-lactone, an enol ether, a tertiary alcohol and a member of p-quinones.


Input: CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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 very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z)-hexacosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (17Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoyl-CoA(4-).


Input: C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C

Output: The molecule is a triterpenoid isolated from Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid, a diol and a member of octahydronaphthalenes.


Output: The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.


Input: CC(=O)C1=C(/C=C(/O)CC(=O)O)C=C2CC3=CC(O)=CC(O)=C3C(=O)C2=C1O

Output: The molecule is a tetracenomycin. It is a conjugate acid of a tetracenomycin F2(1-).


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

Output: The molecule is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.


Input: COC1=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)=CC(OC)=C1OC

Output: The molecule is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is a quaternary ammonium ion, a diester and a succinate ester.


Output: The molecule is a compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57℃ and the monohydrate at 65℃. It has a role as a reducing agent. It is a metal sulfate and an iron molecular entity. It contains an iron(2+).


Input: CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C

Output: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


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

Output: The molecule is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.


Input: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C

Output: The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.


Input: CCSCCC(N)C(=O)O

Output: The molecule is a non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is an organic sulfide and a non-proteinogenic alpha-amino acid.


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

Output: The molecule is a beta-D-galactoside that is the methyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).


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

Output: The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.


Output: The molecule is a polyprenyl phospho oligosaccharide that consists of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).


Input: O=C(O)C1=CC=C2C=C(C3=CC=C(O)C(C45CC6CC(CC(C6)C4)C5)=C3)C=CC2=C1

Output: The molecule is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.


Output: The molecule is an alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent. It has a role as a disinfectant, an antifungal drug, an antiseptic drug and a drug allergen. It contains an ethylmercurithiosalicylate.


Input: C#[N+][O-]

Output: The molecule is a nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a hydracid, a nitrile oxide and a one-carbon compound. It is a conjugate acid of a fulminate.


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)C1=CC=CO1

Output: The molecule is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-furoyl-CoA.


Input: NC(=O)N[C@@H](CS)C(=O)O

Output: The molecule is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-]

Output: The molecule is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.


Input: C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Output: The molecule is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.


Input: O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.


Output: The molecule is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.


Output: The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively. It has a role as a metabolite.


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

Output: The molecule is a 2,3-dichloromuconate(2-) obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. Major species at pH 7.3 It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.


Output: The molecule is a L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is a dihydroxyproline, a dihydroxypyrrolidine, a pyrrolidinemonocarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.


Input: COC1=CC2=C(C=C1O)[C@H](C1=CC=C(O)C(O)=C1)[C@@H](CO)[C@H](CO)C2

Output: The molecule is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.


Output: The molecule is an ammonium ion resulting from the protonation of the nitrogen of alvarine. It is a conjugate acid of an alverine.


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

Output: The molecule is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).


Output: The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.


Input: COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O

Output: The molecule is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has a role as a biological pigment and a metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a malvidin.


Output: The molecule is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).


Output: The molecule is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.


Input: CC(C)=CCC/C(C)=C/CC1=C(O)C(O)=CC2=C1OC1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O

Output: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a prenyl group at position 2 and a geranyl group at position 5. Isolated from Cratoxylum cochinchinense, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a polyphenol and a member of xanthones.


Input: O=C1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-taxifolin.


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)C1=CC(O)CC=C1

Output: The molecule is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.


Output: The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.


Output: The molecule is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.


Input: C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)C1=NC=NC2=C1C=CN2

Output: The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a methyl[(3R,4R)-4-methyl-1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]nitrilo group. It is a potent JAK3-selective chemical probe. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrrolopyrimidine, a tertiary amino compound, a N-acylpiperidine and a N-acylpyrrolidine.


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


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

Output: The molecule is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.


Input: CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)O

Output: The molecule is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).


Output: The molecule is a branched amino nonasaccharide comprised of a chain of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is an amino nonasaccharide and a glucosamine oligosaccharide.


Output: The molecule is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.


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

Output: The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.


Input: COC1=CC(O)=C2C(=O)C=C(C3=CC(OC)=C(OC)C=C3OC)OC2=C1

Output: The molecule is a monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a monohydroxyflavone and a tetramethoxyflavone.


Input: CC1C2=CC=CC=C2CN2C=C3C(=O)C4=C(OP(=O)(O)OCC5=CC=CC=C5)C=CC=C4C(=O)C3=C12

Output: The molecule is a water-soluble pentacyclic pyrolloquinone analogue of mitoquidone with potential antineoplastic activity. Currently, the mechanism of action of it is unknown. In vitro studies indicate that this agent does not bind to DNA or inhibit topoisomerases.


Input: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC2=CC=CC=C2N1

Output: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-cyclohexyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.53 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is an indolecarboxamide, a member of pyrrolidin-2-ones, an aldehyde, a secondary carboxamide and an oligopeptide.


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

Output: The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1,2-dipalmitoylglycerol.


Input: COC(=O)/C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

Output: The molecule is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.


Input: C/C=C1\NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O

Output: The molecule is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.


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

Output: The molecule is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is an androstane sulfate, a 17beta-hydroxy steroid and a 5alpha-androstane-3beta,17beta-diol monosulfate(1-). It is a conjugate acid of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-).


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

Output: The molecule is a HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 13-HODE.


Output: The molecule is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.


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

Output: The molecule is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.


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

Output: The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,10-dihydroxydecanoic acid and an oscr#16. It is a conjugate acid of a bhos#16(1-).


Input: COC1=C(CC=C(C)C)C(O)=CC2=C1C[C@H](C1=CC=C(O)C=C1O)CO2

Output: The molecule is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 5, hydroxy groups at positions 7, 2' and 4' and a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.


Input: C/C=C\C/C=C\CCCCCCCC(=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 (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).


Input: COC(/C=C/C(C)(C)O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C

Output: The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an oxo monocarboxylic acid, an acetate ester and an ether. It is a conjugate acid of a globostellatate B(1-).


Input: COC1=CC(C2=CC=C(O)C=C2)=C(OC)C(O)=C1C1=CC=C(OCC=C(C)C)C(O)=C1

Output: The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.


Input: CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C2=C1C(=O)C1=C(O)C(CC=C(C)C)=C(O)C=C1O2

Output: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.


Output: The molecule is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.


Output: The molecule is a branched mannopentaose consisting of alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannosewhere the mannosyl residue at the non-reducing end has two further alpha-D-mannosyl residues attached at positions 3 and 6 respectively.


Output: The molecule is a phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is a phosphine oxide and an acetylenic compound.


Input: CCCCC/C=C/C=C/CC/C=C/C/C=C/CCCC(=O)O

Output: The molecule is any icosatetraenoic acid with the double bonds at positions 5, 8, 12 and 14.


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

Output: The molecule is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.


Output: The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.


Input: CS(=O)(=O)N1CCC(NC(=O)NC2=CC=C(OC(F)(F)F)C=C2)CC1

Output: The molecule is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.


Input: O=C1C(O)=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC=C12

Output: The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol.


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

Output: The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).


Input: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO

Output: The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (-)-ent-copalol.


Output: The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and carboxy groups. It is a member of bipyridines, an aromatic carboxylic acid and a monocarboxylic acid.


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

Output: The molecule is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).


Input: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a disaccharide derivative and a trihydroxyflavone. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).


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

Output: The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.


Output: The molecule is a synthetic carbamate acetylcholinesterase inhibitor that is used as a pesticide. It is characterized as a white solid, and exposure occurs by inhalation, ingestion, or contact.


Input: C/C(=C\CCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)NCCO

Output: The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (2E,24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine, an enamide and a secondary carboxamide.


Input: C1CO1;C=O;CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

Output: The molecule is a polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions. It has a role as an inhibitor, an excipient, a surfactant and an apoptosis inducer.


Output: The molecule is a triterpenoid saponin that is 3,15,16,28-tetrahydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucosiduronic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.


Input: [F-];[K+]

Output: The molecule is a fluoride salt having K+ as the counterion. It has a role as a poison. It is a fluoride salt and a potassium salt.


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

Output: The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).


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

Output: The molecule is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as a Penicillium metabolite and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a 3-oxo steroid, a 15-hydroxy steroid, a 5beta steroid, a 17-oxo steroid, an enol, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).


Input: O=C(O)CCC/C=C/C(C1=CC=CC=C1)C1=C(O)C(C(/C=C/C2=CC=CC=C2)CCCC(=O)O)=C(O)C2=C1OC(C1=CC=CC=C1)CC2=O

Output: The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.


Input: NC(CCOP(=O)(O)O)C(=O)O

Output: The molecule is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.


Input: CC1=CC=C(S(=O)(=O)O)C=C1;N[C@H]1CCN(C2=NC3=C(C=C2F)C(=O)C(C(=O)O)=CN3C2=CC=C(F)C=C2F)C1

Output: The molecule is an organosulfonate salt obtained by combining equimolar amounts of (S)-tosufloxacin and 4-toluenesulfonic acid. It contains a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin tosylate.


Input: C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)OC3=C(O)C(=O)[C@H]4CO[C@H]([C@@H]34)[C@@H]2CC1

Output: The molecule is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.


Input: CCN1C[C@]2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@@H]3[C@@H]5[C@H]1OC)[C@@H](OC)[C@H]24

Output: The molecule is a diterpene alkaloid isolated from Delphinium shawurense. It is a dicarboximide, a pyrrolidinone, a diterpene alkaloid and a benzoate ester. It derives from a hydride of an aconitane.


Input: CCC1=CC(O)=CC=C1C1=CC=C2C(C3=NC4=C(CN(C(C)C)[C@H](C(=O)N5CC(N(C)C)C5)C4)N3)=NNC2=C1

Output: The molecule is a lung-selective inhibitor of the Janus associated-kinases (JAKs), with potential immunomodulatory and anti-inflammatory activities. Upon administration via nebulized inhalation, nezulcitinib inhibits the activity of the JAKs, thereby disrupting cytokine-induced activation of JAK-STAT signaling pathways in the airways. This may inhibit the release of pro-inflammatory cytokines and chemokines, reducing inflammatory responses and preventing inflammation-induced damage. The Janus kinase family of non-receptor tyrosine kinases, which includes tyrosine-protein kinase JAK1 (Janus kinase 1; JAK1), tyrosine-protein kinase JAK2 (Janus kinase 2; JAK2), tyrosine-protein kinase JAK3 (Janus kinase 3; JAK3) and non-receptor tyrosine-protein kinase TYK2 (tyrosine kinase 2), plays a key role in cytokine signaling.


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

Output: The molecule is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).


Input: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O

Output: The molecule is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.


Input: O=C1CC=C2[C@H]3C[C@H]4[C@@]5(CC[N+]4([O-])C/C3=C/CO)C3=CC=CC=C3N1[C@@H]25

Output: The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.


Output: The molecule is a triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate.


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

Output: The molecule is a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.


Input: [O-][I+][O-]

Output: The molecule is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.


Output: The molecule is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.


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](C(=O)[O-])[C@@H](O)[C@@H]1[NH3+]

Output: The molecule is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.


Input: CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

Output: The molecule is a carotenol that is a natural xanthophyll pigment. It was formerly used as a food colourant (E161d), but approval for this purpose has been withdrawn throughout the European Union. It has a role as a food colouring and a plant metabolite. It derives from a hydride of a gamma-carotene.


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

Output: The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a cardiolipin and a tetradecanoate ester.


Input: O=C1OC(C2=CC=C(O)C(S(=O)(=O)[O-])=C2)(C2=CC=C(O)C(S(=O)(=O)[O-])=C2)C2=C(Br)C(Br)=C(Br)C(Br)=C12;[Na+];[Na+]

Output: The molecule is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.


Input: COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC

Output: The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.


Input: NC(=O)NC(N)=O

Output: The molecule is a member of the class of condensed ureas that is the compound formed by the condensation of two molecules of urea; the parent compound of the biuret group of compounds. Used as a non-protein nitrogen source in ruminant feed.


Input: CCN1NC=C(C(=O)C2=CC=C(S(C)(=O)=O)C(OCCOC)=C2C)C1=O

Output: The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and a hydroxy group at positions 1, 4 and 5, respectively. It is the active metabolite of the proherbicide, tolpyralate. It has a role as a metabolite and a herbicide. It is a sulfone, a member of toluenes, a benzoylpyrazole, an aromatic ketone, an aromatic ether, a pyrazole pesticide and an aromatic alcohol.


Input: O=C1C2=C(O)C(O)=C(S(=O)(=O)O)C(O)=C2C(=O)C2=C(O)C(O)=C(S(=O)(=O)O)C(O)=C12

Output: The molecule is a hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has a role as a histological dye. It is an organosulfonic acid and a hexahydroxyanthraquinone. It is a conjugate acid of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.


Input: OC1=CC=C(/C=C/CC[C@@H](O)CCC2=CC=C(O)C(O)=C2)C=C1

Output: The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


Input: C/C1=C2/[N-][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(N)=O)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=O;[Co]

Output: The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(I)yrinate a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cob(I)yrinic acid a,c diamide.


Output: The molecule is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.


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

Output: The molecule is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.


Input: CCOC1=NN2N=CC(C3=CC=NC(NC4=CC=CC(N5CCOCC5)=C4)=N3)=C2C=C1

Output: The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine substituted by a 2-[3-(morpholin-4-yl)anilino]pyrimidin-4-yl group at position 3 and an ethoxy group at position 6. It is an aminopyrimidine, a member of morpholines, a secondary amino compound, a tertiary amino compound, a pyrazolopyridazine and an aromatic ether.


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

Output: The molecule is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.


Input: CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=O)N1;[Cl-]

Output: The molecule is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).


Output: The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has R-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.


Input: CC1=CC=C(C(=O)NC2=CC=CC(N3CCOCC3)=C2)C=C1C1=CC=C2C(C3CCNCC3)=NOC2=C1

Output: The molecule is a biaryl resulting from the formal oxidative coupling of the 6 position of 3-(piperidin-4-yl)-1,2-benzoxazole with the 3 position of p-toluic acid and subsequent condensation of the carboxy group with the primary amino group of 3-(morpholin-4-yl)aniline to give the corresponding carboxamide. An inhibitor of p38-alpha MAP kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a biaryl, a member of morpholines, a member of benzamides, a member of 1,2-benzoxazoles, a member of piperidines and a secondary amino compound.


Input: CCCCCC(O)CC

Output: The molecule is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.


Input: NC(N)=NCCCC(=O)[O-]

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.


Output: The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has a role as a mouse metabolite.


Input: CC[N+](CCCS(=O)(=O)[O-])=C1C=CC2=C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)[O-])C4=CC=C(S(=O)(=O)[O-])C=C4C3(C)CCCC(=O)O)C=C(C(C)(C)C)OC2=C1;[Na+];[Na+]

Output: The molecule is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-732(2-).


Output: The molecule is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.


Output: The molecule is a branched amino oligosaccharide that is an nonadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear octasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Input: [C-]#[N+]S

Output: The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.


Input: COC(=O)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC)C=C2C=C3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)C3=C(O)C2=C1C

Output: The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, an enol ether, an enone, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


Output: The molecule is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.


Input: COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24

Output: The molecule is a quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antimalarial. It is a delta-lactone, an acetate ester, a cyclic ether, an enol, an enone, a methyl ester, a quassinoid, an organic heteropentacyclic compound and a diol. It derives from a bruceolide.


Output: The molecule is an enoate ester that is the methyl ester of (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoic acid. It has a role as a fungal metabolite and an antifungal agent. It is an enoate ester and an enol ether.


Input: N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N)[C@@H](O)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]1O

Output: The molecule is an amino tetrasaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with a phosphate group at the reducing end. Corresponds to the core oligosaccahride isolated from Salmonella minnesota strain R 595.


Input: COC(=O)[C@@H]1C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C

Output: The molecule is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a methyl ester. It derives from a hydride of an ursane.


Input: CN(C)CCC[C@]1(C2=CC=C(F)C=C2)OCC2=CC(C#N)=CC=C21

Output: The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.


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

Output: The molecule is a linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a gamma-linolenic acid.


Input: CNC(=O)C1=CC=CC2=CC(OC3=CC=NC4=CC(OCC5(N)CC5)=C(OC)C=C34)=CC=C12

Output: The molecule is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).


Input: C[C@@H]1O[C@@H](OCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O

Output: The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#13-CoA; major species at pH 7.3. It is a conjugate base of an oscr#13-CoA.


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 derives from an adipoyl-CoA.


Input: C1=CC=C2C3=NC4=NC(=NC5=NC(=NC6=NC(=NC(=N3)C2=C1)C1=CC=CC=C61)C1=CC=CC=C51)C1=CC=CC=C41;[Cu]

Output: The molecule is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.


Output: The molecule is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.


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

Output: The molecule is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.


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

Output: The molecule is a 3,3'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.


Input: O=S(=O)([O-])SS(=O)(=O)O

Output: The molecule is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).


Input: O=C([O-])CCCCCNC(=O)CC1=CC=C(O)C([N+](=O)[O-])=C1

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid, formed ny proton loss from the carboxy group. It is a conjugate base of a 6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid.


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

Output: The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).


Output: The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a (2S)-2-methylacyl-CoA(4-). It is a conjugate base of a (25S)-3-oxocholest-4-en-26-oyl-CoA.


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

Output: The molecule is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.


Output: The molecule is a phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC

Output: The molecule is a 2,3-diacyl-sn-glycerol that has oleoyl and stearoyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-stearoyl-2-oleoylglycerol. It is an enantiomer of a 1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol.


Input: [O-][Br+][O-]

Output: The molecule is a monovalent inorganic anion obtained by deprotonation of bromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a bromous acid.


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

Output: The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a thymidine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTTP(3-).


Input: CC(=O)NC1=CC=C2C=C(S(=O)(=O)[O-])C(N=NC3=CC=C(S(=O)(=O)CCOS(=O)(=O)[O-])C=C3)=C(O)C2=C1;[Na+];[Na+]

Output: The molecule is an azo compound having a ({[(2-sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl moiety attached at position 2 of a multi-substituted naphthalene. It has a role as a dye. It is an azo compound, a sulfone and an organic sodium salt. It contains a remazole orange-3R(2-).


Output: The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl group. It is a dioxolane, a cyclic acetal, an organobromine compound and an organochlorine compound. It derives from a hydride of a 1,3-dioxolane.


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

Output: The molecule is a muconate that is the conjugate base of (2Z,4Z)-5-carboxypenta-2,4-dienoate. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.


Input: C[C@H]1C=C[C@@]2(C)CCCC[C@]2(C)[C@H]1C(=O)[C@@H]1C(=O)N2CC[C@H]3C(=O)O[C@@H]1[C@]32O

Output: The molecule is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a gamma-lactone, a lactam, a tertiary alcohol, a ketone, an organic heterotricyclic compound and a member of octahydronaphthalenes.


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

Output: The molecule is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.


Input: O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1

Output: The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.


Input: COC1=CC2=C(C=C1OC)C(=O)[C@H](CC1CC[NH+](CC3=CC=CC=C3)CC1)C2

Output: The molecule is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).


Output: The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.


Input: CNC(=O)/C(=N/OC)C1=CC=CC=C1CO/N=C(C)/C=C/C1=C(Cl)C=CC=C1Cl

Output: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}(methoxyimino)acetic acid with the amino group of methylamine. A broad-spectrum fungicide. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an olefinic compound, a dichlorobenzene, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.


Output: The molecule is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.


Input: CC1=C/C(=C(\C2=CC(C)=C(O)C(C(=O)O)=C2)C2=CC=CC=C2S(=O)(=O)O)C=C(C(=O)O)C1=O

Output: The molecule is a member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has a role as a histological dye. It is a monohydroxybenzoic acid, an arenesulfonic acid and a member of quinomethanes. It is a conjugate acid of a chromoxane cyanin R(3-).


Output: The molecule is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.


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

Output: The molecule is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.


Input: CC1=CC(C2=CC=C(N=NC3=CC=C4C(S(=O)(=O)O)=CC(S(=O)(=O)O)=C(N)C4=C3O)C(C)=C2)=CC=C1N=NC1=CC=C2C(S(=O)(=O)O)=CC(S(=O)(=O)O)=C(N)C2=C1O

Output: The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).


Input: CC(=O)OCC[C@H]1C2=C(C=C3C(=O)C4=CC(O)=CC(O)=C4C(=O)C3=C2O)O[C@@H]1O

Output: The molecule is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).


Input: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O

Output: The molecule is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. It is a member of nystatins and a carboxylic acid.


Input: OC1=CC(O)=C2OC3=CC(O)=C4OC5=CC(O)=CC(O)=C5OC4=C3OC2=C1

Output: The molecule is a phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a phlorotannin, an organic heteropentacyclic compound and an oxacycle. It derives from a phloroglucinol.


Input: CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1CC2=CC3=CC(OC)=C(C4=C(OC)C=C5C=C6C[C@@H](C[C@H](O)C[C@H](O)CCCCC)OC(=O)C6=C(O)C5=C4O)C(O)=C3C(O)=C2C(=O)O1

Output: The molecule is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism


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

Output: The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a monocarboxylic acid anion, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.


Input: CCCCC/C=C\C/C=C\CCOS(=O)(=O)O

Output: The molecule is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.


Output: The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.


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

Output: The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and heptadecanoyl respectively. It derives from a heptadecanoic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-).


Output: The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 7 and a hydroxy substituent at position 8. It has a role as a dopaminergic antagonist. It is a benzazepine, an organochlorine compound and a tertiary amino compound.


Input: C=C[C@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(=O)C3=CC=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C2C(=O)OCC[C@H]21

Output: The molecule is a secoiridoid glycoside that is (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one in which the hydroxy group has been converted to the corresponding 2,3,6-tri-O-acetyl-beta-D-glucoside, the 4-hydroxy group of which has been esterified by formal condensation with the carboxy group of 2,3-dihydroxybenzoic acid 3-beta-D-glucoside. It is a component of Gentiana scabra root extract, which is used as an internal remedy in traditional Korean medicine for the treatment of diabetes mellitus. It is a beta-D-glucoside, an acetate ester, a member of phenols, a delta-lactone, a pyranopyranone and a secoiridoid glycoside.


Output: The molecule is a linear pentasaccharide comprising one glucose (at the reducing end) and four mannose residues joined by sequential alpha-(1->6)-, alpha-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages.