blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
Description: The molecule is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of a naloxone.
Molecule SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O
Description: The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an enol ether, a member of 1,4-benzoquinones and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.
Molecule SMILES: COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
Description: The molecule is a 4'-methoxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a formononetin.
Molecule SMILES: O.O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1[O-].[K+].[K+]
Description: The molecule is the compound of monopotassium clorazepate with potassium hydroxide. It is used for the management of anxiety disorders, for the short-term relief of anxiety, as adjunctive therapy in the management of epilepsy, and for the symptomatic relief of acute alcohol withdrawal. It has a role as a prodrug, an anticonvulsant, an anxiolytic drug and a GABA modulator. It contains a clorazepate monopotassium.
Molecule SMILES: CCCCCCCCC/C=C/C(=O)O
Description: The molecule is a dodecenoic acid having its double bond at position 2. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H](O)COP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
Description: The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[2-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a polyanionic polymer and an organophosphate oxoanion.
Molecule SMILES: 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
Description: 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.
Molecule SMILES: NC(CCC(=O)O)C(=O)O
Description: The molecule is an alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 2-carboxyethyl group. It is a conjugate acid of a glutamate(1-).
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO
Description: The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 16-hydroxypalmitic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
Molecule SMILES: CC12CCC(C1)C(C)(C)C2
Description: The molecule is a monoterpene that is bicyclo[2.2.1]heptane substituted by methy groups at positions 1, 3 and 3. It is a monoterpene, a terpenoid fundamental parent and a carbobicyclic compound.
Molecule SMILES: N=C(N)NCCCC(=O)[O-]
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 4-guanidinobutanoic acid. It has a role as a fungal metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC
Description: 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.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Description: The molecule is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
Molecule SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
Description: The molecule is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It derives from a testosterone.
Molecule SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](C/C=C/C(C)(C)O)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)CC3
Description: The molecule is a triterpene glycoside that consists of lanost-8,23-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3, a hydroxy group at position 25 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a fungal metabolite. It is a tetracyclic triterpenoid, an acetate ester, a triterpenoid saponin, a beta-D-xyloside and a secondary alcohol. It derives from a hydride of a lanostane.
Molecule SMILES: N[C@H](C(=O)O)C(O)CC(=O)[O-]
Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid. It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).
Molecule SMILES: O=C([O-])CC([S-])C(=O)[O-].[Au+]
Description: The molecule is a C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid. It is a conjugate base of an aurothiomalic acid.
Molecule SMILES: O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)CO
Description: The molecule is the L-enantiomer of psicose. It has a role as an antiviral agent. It is an enantiomer of a D-psicose.
Molecule SMILES: CC[C@@H](CO)[C@@H]1[C@](C)(C(=O)/C=C\O)[C@H]2[C@H](C)C[C@@](C)(O)C[C@@H]2C(=O)[C@@]1(C)O
Description: The molecule is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has a role as a fungal metabolite, a phytotoxin and an iron chelator. It is a member of octahydronaphthalenes, a cyclic ketone, a primary alcohol, a tertiary alcohol, an enol, an alpha-hydroxy ketone, a 3-oxo aldehyde and a tetrol.
Molecule SMILES: 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
Description: 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.
Molecule SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Description: The molecule is a tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an acetate ester and a benzoate ester. It derives from a hydride of a taxane.
Molecule SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(O)(=S)O[C@H]4[C@H]3O)c2[nH]1
Description: The molecule is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and a member of purines. It derives from a 3',5'-cyclic GMP.
Molecule SMILES: CCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Description: The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
Molecule SMILES: O=C(O)CNC(=O)c1ccco1
Description: The molecule is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It derives from a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
Molecule SMILES: COc1cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
Description: The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It derives from a podorhizol.
Molecule SMILES: CCCCC=O
Description: The molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite.
Molecule SMILES: C[C@@H]1C[C@](O)([C@@H](C)O)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
Description: The molecule is a pyrrolizine alkaloid that is jacoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amine oxide. It derives from a jacoline.
Molecule SMILES: O=C1CC(=O)c2ccccc21
Description: The molecule is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.
Molecule SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-]
Description: The molecule is the tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an ethylenediaminetetraacetic acid. It is a conjugate acid of an EDTA(3-).
Molecule SMILES: CCOC(=O)c1ccc(N)cc1
Description: The molecule is a benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina. It has a role as a topical anaesthetic, an antipruritic drug, an allergen and a sensitiser. It is a benzoate ester and a substituted aniline.
Molecule SMILES: C[C@@H]1O[C@H](O[C@H]2[C@H](Oc3ccc4c(c3)OC(c3ccccc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is a glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. It is a disaccharide derivative and a glycosyloxyflavone. It derives from a 7-hydroxyflavone.
Molecule SMILES: C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
Description: The molecule is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine.
Molecule SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
Description: The molecule is a sphingoid that is the C17 analogue of sphingosine. It is an aminodiol and a sphingoid. It is a conjugate base of a C17 sphingosine(1+).
Molecule SMILES: O=C([O-])CC(Cc1ccccc1)C(=O)[O-]
Description: The molecule is a dicarboxylic acid dianion that is the conjugate base of 2-benzylsuccinic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a succinate(2-). It is a conjugate base of a 2-benzylsuccinic acid.
Molecule SMILES: Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
Description: The molecule is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).
Molecule SMILES: C1CC1
Description: The molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.
Molecule SMILES: CCCCCC(=O)c1c([O-])c(Cl)c(OC)c(Cl)c1O
Description: The molecule is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.
Molecule SMILES: CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21
Description: The molecule is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.
Molecule SMILES: O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
Description: 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.
Molecule SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
Description: The molecule is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.
Molecule SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
Description: The molecule is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(1+).
Molecule SMILES: CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O
Description: The molecule is an abietane diterpenoid that is sugiol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a cyclic terpene ketone and a member of catechols. It derives from a ferruginol and a sugiol.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
Description: The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O
Description: The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
Molecule SMILES: CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1
Description: The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.
Molecule SMILES: CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCC)C6)c(O)c3c(O)c2C(=O)O1
Description: The molecule is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism
Molecule SMILES: CN1C(=O)N(c2cccc(Cl)c2)C(N=C(O)Nc2ccc(Cl)cc2)C1(C)C
Description: The molecule is a member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is a member of monochlorobenzenes, an imidazolidinone and a member of phenylureas.
Molecule SMILES: C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@]23CO[C@](O)([C@@](C)(O)[C@H]12)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]1[C@H]3OC(=O)c1cccnc1
Description: The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosaminyl residue at the 3-position. It is an amino trisaccharide and a galactosamine oligosaccharide.
Molecule SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O
Description: The molecule is puromycin derivative that lacks the methoxyphenylalanyl group on the amine of the sugar ring. It is a 3'-deoxyribonucleoside and a member of adenosines.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
Description: The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide and a Cer(d38:1). It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
Molecule SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(O)=N[C@H](C(=O)O)[C@@H](C)CC
Description: The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a member of jasmonates and a plant metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid and a fatty amide. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.
Molecule SMILES: CC1(C)C[C@@H](OC(=O)c2ccccc2)[C@]2(CO)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Description: The molecule is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a disaccharide derivative, a benzoate ester, a diol, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
Molecule SMILES: O=C(O)C(=O)CO
Description: The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.
Molecule SMILES: Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
Description: The molecule is a pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an environmental contaminant and a xenobiotic. It is a tertiary amino compound and a pyrazolone.
Molecule SMILES: CN(C)CCc1c[nH]c2ccccc12
Description: The molecule is a tryptamine derivative having two N-methyl substituents on the side-chain. It is a tryptamine alkaloid and a member of tryptamines. It derives from a tryptamine.
Molecule SMILES: CCCCC(N)C(=O)O
Description: The molecule is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It derives from a hexanoic acid.
Molecule SMILES: CC[C@@](O)(CC(=O)O)C(=O)O
Description: The molecule is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).
Molecule SMILES: O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Description: The molecule is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).
Molecule SMILES: O=C([O-])c1cccc2c1Nc1ccccc1N2
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.