Output: The molecule is a member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a cyclic ketone, a member of phenols, a secondary alcohol, a methyl ketone, a member of tetralins and an aromatic ketone.


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

Output: The molecule is a D-alpha-amino acid compound having methylselanylmethyl as the side-chain. It is a Se-methylselenocysteine and a D-alpha-amino acid. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine.


Output: The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3 It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-). It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.


Input: O=P([O-])(O)OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O;O=P([O-])(O)OCC(O)CO

Output: The molecule is a polyanionic polymer obtained by deprotonation of the free phosphate OH groups of O-(alpha-D-glucosyl) poly(glycerol phosphate) It is a conjugate base of an O-(alpha-D-glucosyl) poly(glycerol phosphate).


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

Output: The molecule is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).


Input: CC1=C2OC3=C(C=O)C(O)=C(Cl)C(C)=C3C(=O)OC2=C(O)C2=C1C(=O)CC(C)(C)O2

Output: The molecule is a member of the class of depsidones that is 3,4-dihydro-H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by a chloro group at position 9, hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol and an organochlorine compound.


Output: The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.


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

Output: The molecule is a nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADP(3-).


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

Output: The molecule is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.


Output: The molecule is a 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product Kathon(TM). It has a role as an antifouling biocide, an antimicrobial agent and an antifungal agent.


Input: C1=CC=C(C2=CC=C(CNC3=NC(C4=CC=CC=N4)=NN=C3C3=CC=CC=C3)C=C2)C=C1

Output: The molecule is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.


Input: CCOC(=O)NC1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1

Output: The molecule is a phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a member of morpholines and a carbamate ester.


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

Output: The molecule is a galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds.


Input: O=C(CC1=CC=C(O)C(O)=C1)O[C@H]1[C@H](OCCC2=CC(O)=C(O)C=C2O)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is a beta-D-glucoside with 2-(2,4,5-trihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.


Output: The molecule is a L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine.


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

Output: The molecule is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.


Output: The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion.


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

Output: The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).


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

Output: The molecule is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).


Output: The molecule is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.


Input: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)C(=O)N1

Output: The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).


Output: The molecule is a carbamate ester that is methyl carbamate substituted by a (4-aminophenyl)sulfonyl group at the nitrogen atom. A dihydropteroate synthase inhibitor, it is used (normally as the corresponding sodium salt, asulam-sodium) as a herbicide, mainly for killing bracken. It has a role as an environmental contaminant, a xenobiotic, a herbicide, an agrochemical and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide, a carbamate ester, a substituted aniline and a primary amino compound. It is a conjugate acid of an asulam(1-).


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

Output: The molecule is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.


Input: O=C(C1=NOC(COC2=CC=CC(C(F)(F)F)=C2)=C1)N1CCC(C2=CC=NC=C2)CC1

Output: The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and an organofluorine compound.


Input: O=C([O-])[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=CC=C2)O3)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.


Output: The molecule is a methylguanine in which the methyl group is located at the N2-position. It has a role as a human metabolite. It is a methylguanine and a secondary amino compound.


Input: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3

Output: The molecule is an ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is a tetracyclic diterpenoid, a tertiary allylic alcohol, a monocarboxylic acid, a bridged compound and an ent-kaurane diterpenoid. It is a conjugate acid of a steviol(1-).


Output: The molecule is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.


Input: OC1=CC(O)=C2C(=C1)O[C@@]1(C3=CC(O)=C(O)C(O)=C3)OC3=CC(O)=C4C[C@@H](O)[C@@H](C5=CC=C(O)C(O)=C5)OC4=C3[C@@H]2[C@H]1O

Output: The molecule is a proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory activity towards HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It derives from a (-)-epigallocatechin and a (-)-epicatechin.


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)CC(=O)CCCCCCC(=O)O

Output: The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).


Input: C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](O)[C@H]12)C3(C)C

Output: The molecule is a taxane diterpenoid that is taxusin substituted by a hydroxy group at position 2alpha. It has a role as a plant metabolite. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester and a secondary alcohol. It is functionally related to a taxusin.


Input: CCCC(O)CC

Output: The molecule is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol.


Input: CCCCCC(=O)C1=C(O)C=C2C(=O)C3=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. It is a conjugate base of a norsolorinate(1-).


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

Output: The molecule is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.


Input: C=C(Cl)C(=O)O

Output: The molecule is a chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has a role as a metabolite. It is a chlorocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 2-chloroacrylate.


Input: O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-]

Output: The molecule is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.


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

Output: The molecule is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).


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

Output: The molecule is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.


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

Output: The molecule is a carboxylic acid trianion. It is functionally related to a succinate(2-). It is a conjugate base of a thiomalate(2-).


Input: O=C[O-];[Na+]

Output: The molecule is an organic sodium salt which is the monosodium salt of formic acid. It has a role as a buffer and an astringent. It contains a formate.


Input: C=C(C)[C@@]12OC3(/C=C/CCCCCCC)O[C@@H]1C1C4OC4(CO)C(O)C4(O)CC(C)=CC4C1(O3)C(C)C2OC(=O)/C=C/C1=CC=CC=C1

Output: The molecule is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.


Input: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C=C(CCCC(C)O)C=C1O

Output: The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 4 of the pentyl chain has been replaced by a hydroxy group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.


Input: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O

Output: The molecule is a linear amino trisaccharide comprising an N-glycoloyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.


Input: C1=C2[C@H]3C[C@@H](CN2CCC1)[C@@H]1CCCCN1C3

Output: The molecule is a quinolizidine alkaloid obtained by formal dehydrogenation at the 5,6-position of sparteine. It is a metabolite of sparteine found in human urine and plasma. It has a role as a human xenobiotic metabolite. It is a quinolizidine alkaloid, a tertiary amino compound and an organic heterotetracyclic compound. It derives from a sparteine.


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

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


Input: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)C(C)(C)CCC1

Output: The molecule is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.


Output: The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of an acetyl group to 50% of the O-6 positions of the GlcNAc residue. The structure provided is representative of that in Shigella flexneri serotype 2a and shows the repeating unit containing the acetyl group on the GlcNAc residue. It has a role as an antigen.


Input: N#CC1=C(C2=CC=CC=C2)C=C(C2=CC(Br)=CC=C2O)NC1=O

Output: The molecule is a member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively It is a pyridone, a bromophenol and a nitrile.


Output: The molecule is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.


Input: C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](OC(=O)CC(=O)O)C[C@@]2(C)O1

Output: The molecule is the malonate ester of a labdane diterpenoid. Isolated from the aerial parts of Stemodia foliosa, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a labdane diterpenoid, a cyclic ether and a malonate ester.


Input: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O

Output: The molecule is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has a role as a metabolite. It is an octadecadienoic acid and an omega-6 fatty acid.


Input: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4

Output: The molecule is a sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial and a plant metabolite. It is a sesquiterpene lactone and an organic peroxide.


Input: CCN1/C(=C\C=C\C2=[N+](CC)C3=CC=CC=C3S2)SC2=CC=CC=C21;[I-]

Output: The molecule is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.


Input: NC1=CC=C([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)C=C1

Output: The molecule is a secondary carboxamide resulting from the formal condensation of the amino group of (1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol with the carboxy group of dichloroacetic acid. It is an intermediate used in the biosynthesis pathway of the antibiotic, chloramphenicol. It has a role as a prodrug. It is a secondary carboxamide, a diol, a substituted aniline and an organochlorine compound.


Output: The molecule is an acetylenic fatty acid that is nonadeca-5,7-diynoic acid substituted by a furan-2-yl group at position 19. Isolated from Polyalthia evecta, it exhibits anti-HSV-1 and antiplasmodial activity. It has a role as a metabolite, an antiplasmodial drug and an anti-HSV-1 agent. It is a member of furans and an acetylenic fatty acid.


Input: C=C[C@@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)O1

Output: The molecule is a tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has a role as a plant metabolite, an antibacterial agent and a fungal metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.


Input: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C(=C/C1=CC=CC=C1)CC(=O)O

Output: The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid. It is a conjugate acid of an (E)-2-benzylidenesuccinyl-CoA(5-).


Input: CC/C=C\CC1C(=O)CC[C@@H]1CC(=O)N[C@H](C(=O)O)[C@@H](C)CC

Output: The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative and a fatty amide. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.


Input: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O

Output: The molecule is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.


Input: C/C1=C2/[NH+]=C(/C=C3\N/C(=C(/C)C4=[NH+][C@@](C)([C@@H]5[NH+]=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-]

Output: The molecule is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid 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 hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).


Input: CCCCC/C=C\C/C=C\C/C=C\C/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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.


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

Output: The molecule is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).


Input: OC[C@H]1O[C@@H](O)[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 a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.


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

Output: The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has a role as an antigen. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).


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

Output: The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.


Output: The molecule is a substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an EC 3.1.1.4 (phospholipase A2) inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid, a substituted aniline, an amino acid and a secondary amino compound.


Output: The molecule is an organosulfonate oxoanion that is the conjugate base of menadione sulfonic acid, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a menadione sulfonic acid.


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

Output: The molecule is a glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.


Output: The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.


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

Output: The molecule is a carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a L-rhamnonic acid.


Input: C[N+]1(C)C2CCC1CC(OC(=O)C(O)C1=CC=CC=C1)C2;[Br-]

Output: The molecule is an organic bromide salt and an azabicycloalkane. It has a role as a muscarinic antagonist, an anti-ulcer drug and an antispasmodic drug.


Input: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O

Output: The molecule is a 19-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid and an androstanoid. It has a role as a mouse metabolite.


Output: The molecule is a branched oligosaccharide phosphate comprising two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino octasaccharide.


Input: [NH3+][C@@H](CC1=CNC2=C(Cl)C(Cl)=CC=C12)C(=O)[O-]

Output: The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.


Input: N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(=O)O)C(=O)O

Output: The molecule is an L-lysine derivative in which one of the amino hydrogens at N(6)-amino is substituted by a 6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl group. It is a L-lysine derivative, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a member of 1,2-benzoquinones.


Input: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C

Output: The molecule is 5,6beta-epoxy-5beta-cholestan-3beta-ol It is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5beta-cholestane.


Input: CCCCC/C=C\C/C=C\CCCC(=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 cis,cis-tetradeca-5,8-dienoic acid It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA.


Output: The molecule is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.


Output: The molecule is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has a role as a herbicide safener. It is an aromatic ether, a monocarboxylic acid, an organochlorine compound and a member of quinolines.


Input: CCC(=O)NC1=CC=C(N(CC2=CSC=C2)C(=O)CN2N=NC3=CC=CC=C32)C=C1

Output: The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.


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

Output: The molecule is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.


Output: The molecule is zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-methionine.


Output: The molecule is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.


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

Output: The molecule is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.


Input: CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

Output: The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.


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

Output: The molecule is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.


Input: CNC1=NC2=C(CC3=CC=CN=C3)C(C)=C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C2S1

Output: The molecule is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).


Input: C[C@]1(CCCCCCCC/C=C/C=C/C2=CC=CC=C2)C[C@@]2(C)OC(=O)C[C@H]2OO1

Output: The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


Output: The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.


Input: OC[C@H]1O[C@@H](OC2=CNC3=CC=C(Br)C(Cl)=C23)[C@H](O)[C@@H](O)[C@H]1O

Output: The molecule is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a beta-D-galactoside, an organochlorine compound, an organobromine compound and a D-aldohexose derivative.


Input: C=CC(C)(C)C1=C(CC2=C[N+]3=C(CCC3)C(=O)N2)C2=CC=CC=C2N1

Output: The molecule is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.


Input: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC

Output: The molecule is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.


Output: The molecule is an ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. An obsolete herbicide. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a chlorfenac(1-).


Input: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C([N+](=O)[O-])C2=NON=C12

Output: The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl respectively. It has a role as a fluorescent probe.


Output: The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 5 are replaced by aziridin-1-yl groups. It has a role as a mutagen and an alkylating agent. It is a member of 1,4-benzoquinones and a member of aziridines.


Input: CC(=O)NC1=CC=C(O)C(SC[C@H](NC(C)=O)C(=O)[O-])=C1

Output: The molecule is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.


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

Output: The molecule is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).


Input: OP(O)O

Output: The molecule is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.


Output: The molecule is a branched amino oligosaccharide that is a pentacosasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two 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->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 undecasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.


Output: The molecule is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.


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

Output: The molecule is a 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has a role as a human metabolite. It is a cholestanoid and a 3-oxo steroid.


Output: The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.


Input: C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12

Output: The molecule is a piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has a role as a muscarinic antagonist. It is a piperidine alkaloid, a gamma-lactone and an organic heterotricyclic compound.


Output: The molecule is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.


Output: The molecule is a lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.


Output: The molecule is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).


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

Output: The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).


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

Output: The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).


Input: O=C1NC(=S)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Output: The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an affinity label and an antimetabolite. It is a thiouridine and a nucleoside analogue.


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

Output: The molecule is a glutamyl-L-amino acid that is the N-(L-alpha-glutamyl) derivative of L-leucine. It has a role as a human urinary metabolite.


Input: CC1=CCC[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12

Output: The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.


Input: OCCOCC(COCCO)(COCCO)COCCO

Output: The molecule is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.


Input: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).


Input: COC1=CC(=O)C2=C(O)C3=C(O[C@@H](CC(C)O)C[C@@H]3O)C(O)=C2C1=O

Output: The molecule is a natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). It is functionally related to a 1,4-naphthoquinone.


Input: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-];[Na+];[Na+]

Output: The molecule is an organic sodium salt which is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).


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

Output: The molecule is a hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has a role as a human metabolite and a plant metabolite.


Output: The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.


Output: The molecule is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.


Input: CC/C=C\C/C=C\C/C=C\CCCCCCCCO

Output: The molecule is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.


Input: CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCS(=O)(=O)[O-])C3=CC=C(C(=O)O)C=C3C2(C)C)C(C)(C)C2=C1C=CC1=C(S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C=C21;[K+];[K+]

Output: The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).


Input: CCN(CC1=CC=CC(S(=O)(=O)O)=C1)C1=CC=C(C(=C2C=CC(=[N+](CC)CC3=CC=CC(S(=O)(=O)O)=C3)C=C2)C2=CC=C(O)C=C2S(=O)(=O)O)C=C1

Output: The molecule is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).


Output: The molecule is a 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of monochlorobenzenes. It derives from a sorbic acid.


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

Output: The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).


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

Output: The molecule is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.


Input: C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(=O)N([O-])CCC[C@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(=O)O

Output: The molecule is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.


Input: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCCC(C)(C)[C@H]12

Output: The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.


Output: The molecule is a 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is a conjugate base of a (S)-methcathinone(1+). It is an enantiomer of a (R)-methcathinone.


Input: O=[Mn](=O)([O-])O

Output: The molecule is a manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.


Input: C=C(C)/C=C/C1=CC=CC2=C1NC=C2CC1=C(OC)N=C(C)C(=[OH+])N1O;C=C(C)/C=C/C1=CC=CC2=C1NC=C2CC1=C(OC)N=C(C)C(=[OH+])N1O;C=C(C)/C=C/C1=CC=CC2=C1NC=C2CC1=C(OC)N=C(C)C(=[OH+])N1O;[Fe]

Output: The molecule is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.


Input: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It derives from a hederagenin.


Input: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](CC5=CC=CC=C5)(O[C@@H]1[C@@H]3C=C(COC(=O)CC1=CC=C(O)C(OC)=C1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2

Output: The molecule is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.


Input: FC1=CC=C2NC3=C(CN(CCCC4=CC=CN=C4)CC3)C2=C1;[H+]

Output: The molecule is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.


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

Output: The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.


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 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.


Output: The molecule is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It derives from a 2-benzofuran-1(3H)-one.


Input: COC1=C(O)C(C)=C(C/C=C(\C)CCCCCCCCC2=CC=CC=C2)OC1=O

Output: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.


Input: C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C1=CC(C3=CC(O)=C4C(=O)C5=C(C(=O)C4=C3)[C@@](C)(O)O[C@H]3CC(=O)O[C@@H]53)=CC(O)=C1C2=O

Output: The molecule is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.


Input: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@@H]1NCCC2=CC(O)=C(O)C=C21

Output: The molecule is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.


Output: The molecule is an organophosphate oxoanion obtained by deprotonation of both free diphosphate OH groups of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.


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

Output: The molecule is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).


Input: [NH3+]CCCCNS(=O)(=O)C1=CC=C2C(Cl)=CC=CC2=C1

Output: The molecule is an ammonium ion obtained by the protonation of the amino group of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.


Input: CCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O

Output: The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as tetradecyl It is a conjugate acid of a 1-tetradecylglycerone 3-phosphate(2-).


Output: The molecule is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.


Input: COC1=CC=C(/C=C2/SC(=O)N(CN(C)C)C2=O)C=C1

Output: The molecule is a member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, a tertiary amino compound, an aromatic ether and an olefinic compound.


Input: CC(C)=CCC1=C(C2=CC=C(O)C=C2O)OC2=C3C=CC(C)(C)OC3=CC(O)=C2C1=O

Output: The molecule is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2' and 4', a prenyl group at position 3 and a 2,2-dimethyl pyran group across positions 7 and 8. It has a role as a plant metabolite and an antineoplastic agent. It is a trihydroxyflavone and an extended flavonoid.


Output: The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at position 2. It is a member of dibenzofurans, a member of phenols and an organochlorine compound. It derives from a hydride of a dibenzofuran.


Input: CC(C)CCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-CoA(4-).


Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid, formed by proton loss from the carboxy group. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.


Input: CC1=C(CCC(=O)[O-])C2=CC3=C(CCC(=O)[O-])C(C)=C(C=C4N=C(C=C5[N-]C(=CC1=N2)C(C)=C5C)C(C)C4(C)C)[N-]3;[Fe]

Output: The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.


Input: C[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)O

Output: The molecule is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.


Output: The molecule is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a tetrahydropterin and a member of biopterins.


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

Output: The molecule is a nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.


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

Output: The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a member of catechols and a butenolide.


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

Output: The molecule is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


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

Output: The molecule is an amino monosaccharide consisting of D-glucose having a 3-hydroxy-3-methylbutanamido group at the 4-position, a 2-O-methyl group and lacking the 6-hydroxy group.


Output: The molecule is a branched amino nonasaccharide comprised of a chain of three (1->4)-linked beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units, onto each N-acetyl-beta-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucose residue. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.


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

Output: The molecule is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.


Input: C=CC1=C(C)C2=NC13OC3C1=C(C)C(CC)=C(/C=C3\NC4=C(C5=N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)[O-])C(C(=O)OC)=C([O-])C4=C3C)N1

Output: The molecule is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).


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

Output: The molecule is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.


Input: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).


Input: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]

Output: The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.


Input: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Output: The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.


Input: CCN1/C(=C/C=C/C=C/C2=[N+](CC)C3=CC=CC=C3O2)OC2=CC=CC=C21;[I-]

Output: The molecule is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.


Output: The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.


Output: The molecule is a member of the class of tetralins that is tetralin substituted by methyl groups at positions 1, 1 and 6 respectively. It has a role as a metabolite. It is a member of tetralins and an ortho-fused bicyclic hydrocarbon. It derives from a hydride of a tetralin.


Output: The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.


Input: CCCC/C=C\CCCCCCCCCCCCO

Output: The molecule is a long-chain fatty alcohol that is stearyl alcohol which has been dehydrogenated to introduce a cis double bond between positions 13 and 14.


Output: The molecule is the pyranose form of L-fucose. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a L-fucose and a fucopyranose.


Output: The molecule is a non-proteinogenic alpha-amino acid that is 1-aminocyclopropanecarboxylic acid carrying an additional methyl substituent at position 2 on the cyclopropane ring. It is a member of cyclopropanes and a non-proteinogenic alpha-amino acid.


Input: OC[C@@H]1C[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O1

Output: The molecule is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.


Input: O=C(C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F)N1CC(O)([C@@H]2CCCCN2)C1;O=C(C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F)N1CC(O)([C@@H]2CCCCN2)C1;O=C(O)/C=C/C(=O)O

Output: The molecule is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).


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

Output: The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O

Output: The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).


Input: COC(=O)NC1=CC=CC(OC(=O)NC2=CC=CC(C)=C2)=C1

Output: The molecule is a carbamate ester that is (3-methylphenyl)carbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]phenyl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide.


Input: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](OS(=O)(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2OS(=O)(=O)[O-]

Output: The molecule is a 4-androstene-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.


Input: CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC

Output: The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate).


Input: C=CC(C)(C)C1=CC(O)=C2OC3=C(C=CC4=C3OC=C4)C(=O)C2=C1O

Output: The molecule is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.


Output: The molecule is an aminopyrimidine compound having its amino substituent at the 4-position together with methyl and aminomethyl substituents at the 2- and 5-positions respectively. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.


Input: OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

Output: The molecule is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.


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

Output: The molecule is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).


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

Output: The molecule is a deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a D-ribose.


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

Output: The molecule is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.


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

Output: The molecule is dianion of NADH arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADH.


Input: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OC1OC[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).


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

Output: The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.


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

Output: The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.


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

Output: The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.


Input: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

Output: The molecule is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.


Input: CC[N+](CC)=C1C=CC2=NC3=CC(C)=C(N)C=C3OC2=C1

Output: The molecule is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.


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

Output: The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).


Input: CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCC2=CC=CC=C2)C1=O

Output: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.


Input: OC1=CC=C2C(=C1)OCC1C3=CC4=C(C=C3OC21)OCO4

Output: The molecule is a member of the class of ptercoarpans that is cis-pterocarpan substituted by a hydroxy group at position 3 and a methylenedioxy group across positions 8 and 9. It is a member of pterocarpans and a member of phenols.


Input: O=C1N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@H]1CC1=CNC2=CC=CC=C12

Output: The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.


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

Output: The molecule is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.


Input: C[N+]1([O-])CCC([Si](C)(C)C2=CC=CC=C2)CC1

Output: The molecule is a piperidine N-oxide having a dimethylphenylsilyl substituent at the 4-position. It has a role as an epitope. It is a piperidine N-oxide, an organosilicon compound and a tertiary amine oxide.


Output: The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholan-24-oyl-CoA.


Input: COC(C)(C)/C=C/C[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

Output: The molecule is a 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has a role as an antifungal agent and a fungal metabolite. It is a tetracyclic triterpenoid, a 3beta-hydroxy steroid and an ether. It derives from a hydride of a lanostane.


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

Output: The molecule is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylcrotonoyl-CoA.


Output: The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy, phosphate and diphosphate OH groups of lipid A-core 1-diphosphate. It is a conjugate base of a lipid A-core 1-diphosphate.


Input: CCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.


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

Output: The molecule is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is a conjugate base of a 3-carboxy-cis,cis-muconic acid.


Input: CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)C1=CC=CC=C1

Output: The molecule is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.


Input: CC1=CC=CC=C1N1C(CN2C=NC3=C(N)N=CN=C32)=NC2=CC=CC(C)=C2C1=O

Output: The molecule is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of quinazolines, a member of 6-aminopurines and a biaryl.


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

Output: The molecule is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).


Input: COC1=CC(C2=CC=C([N+]3=NC(C4=CC=CC=C4)=NN3C3=CC=C([N+](=O)[O-])C=C3)C(OC)=C2)=CC=C1[N+]1=NC(C2=CC=CC=C2)=NN1C1=CC=C([N+](=O)[O-])C=C1;[Cl-];[Cl-]

Output: The molecule is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).


Output: The molecule is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.


Output: The molecule is a member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is a member of 2-nitrophenols, a member of bromobenzenes and a member of phenylacetic acids.


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

Output: The molecule is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).


Input: O=CN(O)CCCP(=O)(O)O

Output: The molecule is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.


Input: CC(=O)N[C@@H](CC1=CC=C(O)C(N=NC2=CC=C(C(=O)O)C=C2)=C1)C(=O)NCC(=O)NCC(=O)O

Output: The molecule is a tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.


Output: The molecule is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.


Input: CC(=O)O[C@H]1[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@@H](O)[C@@H]1O

Output: The molecule is an aryl beta-D-glucoside. It is functionally related to a salicin.


Input: C[C@@]1(CC(=O)[O-])/C2=C/C3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(CC4=C(CCC(=O)[O-])C(CC(=O)[O-])C(=N4)/C=C4\[N-]/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]4CCC(=O)[O-])[N-]3;[Co]

Output: The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.


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

Output: The molecule is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.


Output: The molecule is a cinnamic acid derivative having a cyano substituent at the 2-position of the phenyl ring. It is a conjugate acid of a 2-cyanocinnamate.


Input: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([N+]3=CC=CC(C(=O)O)=C3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O

Output: The molecule is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.


Input: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@H]5C[C@@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Output: The molecule is a pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a hydroxy monocarboxylic acid. It derives from an ursane.


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

Output: The molecule is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.


Input: OC1=CC=C(C2=NC(C3=CC=C(F)C=C3)=C(C3=CC=NC=C3)N2)C=C1

Output: The molecule is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.


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

Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.


Output: The molecule is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.


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

Output: The molecule is a muconic semialdehyde having a hydroxy substituent at the 2-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.


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

Output: The molecule is a disaccharide that is L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a disaccharide and a beta-D-glucoside. It derives from a L-fucopyranose.


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

Output: The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.


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

Output: The molecule is a dipeptide composed of L-cysteine and L-serine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide, a secondary carboxamide, a primary alcohol, a primary amino compound, a thiol and a carboxylic acid. It derives from a L-cysteine and a L-serine.


Input: COC1=NC(C)=NC(N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)=N1

Output: The molecule is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.


Input: COC1=C2C3=C(C4=CC=CC=C4N3)[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)N2C2=CC=CC=C12

Output: The molecule is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.


Input: NC(=O)CC[C@H](NC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1[N+](=O)[O-])C(=O)O

Output: The molecule is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.


Input: O=C(CC1=CC=CC=C1)N/C(=N\OCC1CC1)C1=C(C(F)(F)F)C=CC(F)=C1F

Output: The molecule is a member of the class of (trifluoromethyl)benzenes that is 2,3-difluoro-6-(trifluoromethyl)benzenecarboxamidine in which the hydrogen attached to the imino nitrogen is replaced by a cyclopropylmethoxy group while one of the hydrogens attached to the other nitrogen is replaced by a phenylacetyl group. It is used as a fungicide for the control of powdery mildew in cereal crops as well as in apple and pear orchards. It has a role as an antifungal agrochemical. It is a carboxamidine, an oxime O-ether, a member of (trifluoromethyl)benzenes, a difluorobenzene and an amide fungicide.


Input: CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1;[Br-]

Output: The molecule is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is a quaternary ammonium salt and a carboxylic ester. It contains a penotonium cation.


Input: CCCCCCCCCCCCCCCCC

Output: The molecule is a straight-chain alkane with 17 carbon atoms. It is a component of essential oils from plants like Opuntia littoralis and Annona squamosa. It has a role as a plant metabolite and a volatile oil component.


Output: The molecule is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


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

Output: The molecule is an Alkylating Drug. The mechanism of action of it is as an Alkylating Activity.


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

Output: The molecule is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.


Input: O=NOOC(=O)[O-]

Output: The molecule is a carbon oxoanion that results from the removal of a proton from nitrosoperoxycarbonic acid. It is formed in vivo by nucleophilic reaction of peroxynitrite with carbon dioxide, and is an important reactive species in inflammation processes. It is a conjugate base of a nitrosoperoxycarbonic acid.


Output: The molecule is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.


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

Output: The molecule is a dihydroxydocosahexaenoate that is the conjugate base of resolvin D5, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a resolvin D5.


Input: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

Output: The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.


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

Output: The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.


Input: COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N

Output: The molecule is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.


Output: The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide.


Input: COC1=CC=CC(OCC2=CC(C(=O)N3CCC(C4=CC=NC=C4)CC3)=NO2)=C1

Output: The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a ring assembly.


Output: The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,8aR-enantiomer). It is a delta-cadinene and a cadinene. It is an enantiomer of a (-)-delta-cadinene.


Input: COC(=O)C1=C(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](OC)[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 2,3,4-tri-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


Output: The molecule is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.


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

Output: The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).


Output: The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.


Input: CC(=O)OC(C)C=O

Output: The molecule is an aldehyde that is propanal substituted by an acetoxy group at position 2. It has a role as a metabolite. It is an aldehyde and an acetate ester.


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

Output: The molecule is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.


Input: NCC=O

Output: The molecule is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde.


Input: CC[C@H](C)C(=O)CC1CC1C/C=C\C[C@@H](O)[C@@H](CC)C(=O)[O-]

Output: The molecule is the conjugate base of ketomycolic acid type-3 (XIII'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').


Output: The molecule is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.


Output: The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and one non-stoichiometric O-acetyl group, and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.


Output: The molecule is a member of the class of imidazoles that is 1H-imidazole substituted by a hydroxymethyl group at position 4. It is a primary alcohol and a member of imidazoles.


Input: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O

Output: The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).


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

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


Input: COC1=C[C@]23CC[NH+](C)[C@H](CC4=CC=C(OC)C(O)=C42)C3=CC1=O

Output: The molecule is the conjugate acid of salutaridine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a salutaridine.


Input: C[C@]12CC[C@@H]3C4=CC=C(C(=O)[O-])N=C4CC[C@H]3[C@@H]1CCC2=O

Output: The molecule is a steroid acid anion, that is the conjugate base of pyridinestrone-3-carboxylic acid. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is a conjugate base of a pyridinestrone-3-carboxylic acid.


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

Output: The molecule is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp.


Output: The molecule is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.


Input: COC1=C(Cl)C=CC(C2=NC(C(=O)O)=C(Cl)C(N)=C2F)=C1F

Output: The molecule is a pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has a role as a herbicide and a synthetic auxin. It is a pyridinemonocarboxylic acid, an aminopyridine, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aromatic ether.


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;[Na+];[Na+];[Na+];[Na+]

Output: The molecule is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a histological dye, a fluorochrome, a teratogenic agent and a sodium channel blocker. It contains an Evans blue(4-).


Input: CCCCCCCCC(C)=O

Output: The molecule is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.


Input: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Output: The molecule is a D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosylsphingosine.


Input: CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)C1=C(C)C=C(O)C(O)=C1OC)[C@H](O)C2

Output: The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.


Output: The molecule is the amino acid amide that is the amide of 2-(p-hydroxyphenyl)glycine. It is functionally related to a glycinamide.


Output: The molecule is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.


Input: C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1

Output: The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2S,4aR,8aR)-configuration. It is a selinene and a member of octahydronaphthalenes.


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

Output: The molecule is a L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has a role as a Brassica napus metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a member of guanidines.


Input: CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=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 (5Z,11Z,14Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).


Input: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Output: The molecule is a triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a hydroxy monocarboxylic acid. It is functionally related to a hederagenin.


Input: CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

Output: The molecule is a cholestanoid that is 5alpha-cholesta-8,14-dien-3beta-ol bearing two additional methyl substituents at position 4. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.


Input: FC1=CC=C([C@@H]2CCNC[C@H]2COC2=CC=C3OCOC3=C2)C=C1;O=C(O)/C=C\C(=O)O

Output: The molecule is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).


Output: The molecule is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.


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

Output: The molecule is a myo-inositol trisphosphate having the three phosphate groups at the 3-, 4-, and 6-positions. It derives from a myo-inositol.


Input: C=CC(C)(C)C1=CC2=C(OC1(C)C)C(C(C)(C)C=C)=C1OC(=O)C=CC1=C2O

Output: The molecule is a member of the class of coumarins that is 2H,8H-pyrano[3,2-g]chromen-2-one substituted by geminal methyl groups at position 8, a hydroxy group at position 5, and a 2-methylbut-3-en-2-yl group at positions 7 and 10. It has a role as a plant metabolite. It is a member of coumarins, a member of phenols and an organic heterotricyclic compound.


Output: The molecule is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of a gamma-carboxy-L-glutamic acid zwitterion(2-). It is a tautomer of a gamma-carboxy-L-glutamic acid.