blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC(=O)OCC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O
Description: The molecule is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).
Molecule SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]3O)O2)c(=O)nc1O
Description: The molecule is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a D-ravidosamine. It is a conjugate acid of a dTDP-D-ravidosamine(1-).
Molecule SMILES: Cc1nc2[nH]c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O
Description: The molecule is a ribonucleoside 5'-monophosphate having (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoic acid as the nucleobase. It derives from a guanosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.
Molecule SMILES: C[Si](C)(C)CCCS(=O)(=O)O
Description: The molecule is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is an organosilicon compound and an alkanesulfonic acid.
Molecule SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O
Description: The molecule is a dihydroxy monocarboxylic acid that is tricosanoic acid in which the pro-R hydrogens at positions 3 and 22 are replaced by hydroxy groups. It is a very long-chain fatty acid, an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from a tricosanoic acid.
Molecule SMILES: N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
Description: The molecule is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.
Molecule SMILES: C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Description: The molecule is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
Molecule SMILES: COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3cc(O)c(CC=C(C)C)cc3[C@@H]1CO2
Description: The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.
Molecule SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.
Molecule SMILES: CCOCCOCCO
Description: The molecule is a primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2. It has a role as a protic solvent. It is a diether, a primary alcohol and a hydroxypolyether. It derives from a diethylene glycol.
Molecule SMILES: Cc1cc(O)c2ccccc2c1O
Description: The molecule is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)C(O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It derives from a 2'-fucosyllactose and an alpha-L-fucose.
Molecule SMILES: COc1c2n(c3ccccc13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)c1c-2[nH]c2ccccc12
Description: 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.
Molecule SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)c([O-])n1
Description: The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.
Molecule SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1
Description: The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.
Molecule SMILES: CCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine O-30:2 in which the alkyl and acyl group specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-30:2. It derives from a myristoleic acid.
Molecule SMILES: CCCCCCCCC(C)=O
Description: 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.
Molecule SMILES: CCC1(c2ccc(N)cc2)CCC(O)=NC1=O
Description: The molecule is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.
Molecule SMILES: CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
Description: The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3S,5R)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3S,5R)-fluvastatin(1-). It is an enantiomer of a (3R,5S)-fluvastatin sodium.
Molecule SMILES: CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1
Description: The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and a nematicide. It derives from a 1-phenyl-1H-1,2,4-triazol-3-ol.
Molecule SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
Description: The molecule is a glycosylglucose that is D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-galactoside. It is a glycosylglucose and an alpha-D-galactoside.
Molecule SMILES: CCCCCCCC(O)C(=O)O
Description: The molecule is a monohydroxy fatty acid that is nonanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid.
Molecule SMILES: O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
Description: The molecule is a hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside and a hydroxycoumarin. It derives from an esculetin.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCC(O)C(=O)[O-]
Description: The molecule is a 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyoleic acid.
Molecule SMILES: 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](N=C(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
Description: 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.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])c(C)[n+]([O-])c2ccccc12
Description: The molecule is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCC(C)C
Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
Molecule SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C/C(=O)[C@]23C(O)=N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C
Description: The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a cytochalasan alkaloid, an organic heterotricyclic compound, an enone, a gamma-lactam, a cyclic ketone and a macrocycle.
Molecule SMILES: C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]23C)[C@@H]1C
Description: The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
Molecule SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.
Molecule SMILES: CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO
Description: The molecule is a hydroperoxy fatty acid that is the (10S)-hydroperoxy derivative of (8E)-octadecenoic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.
Molecule SMILES: CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
Description: The molecule is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).
Molecule SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C(=O)O)[C@@H]1CC3
Description: The molecule is a steroid acid, the 4-carboxy derivative of zymosterol. It is a steroid acid, a 3beta-sterol and a monocarboxylic acid. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).
Molecule SMILES: COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
Description: The molecule is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.
Molecule SMILES: CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O
Description: The molecule is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.
Molecule SMILES: c1ccc2c(c1)[nH]c1cnccc12
Description: The molecule is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has a role as a marine metabolite and a fungal metabolite. It is a member of beta-carbolines and a mancude organic heterotricyclic parent.
Molecule SMILES: C=C[C@H]1[C@H](O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21
Description: The molecule is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a strictosidine aglycone.
Molecule SMILES: C=C1CC1CC(=O)C(=O)O
Description: The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by a methylenecyclopropyl group. It has a role as a rat metabolite and a xenobiotic metabolite. It is a 2-oxo monocarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a pyruvic acid.
Molecule SMILES: Cl.Oc1ccccc1/C=C/c1ccc2ccccc2n1
Description: The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1
Description: The molecule is the S-(4-coumaroyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a 4-coumaric acid and a cinnamoyl-CoA. It is a conjugate acid of a 4-coumaroyl-CoA(4-).
Molecule SMILES: CCCCCCCCCCCCC[C@@H]1CC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@H](C)C(O)=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(O)=N[C@@H]([C@H](O)CC(=N)O)C(O)=NCC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H](CCCN)C(=O)O1
Description: The molecule is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).
Molecule SMILES: N[C@@H](CS)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(=O)O
Description: The molecule is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-aspartic acid and a glycine.
Molecule SMILES: CC(=O)C=Nc1c(O)nc(O)nc1NCCO
Description: The molecule is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
Molecule SMILES: [Cr+2].[OH-].[OH-].[O].[O]
Description: The molecule is a chromium oxoacid. It has a role as an oxidising agent. It is a conjugate acid of a hydrogenchromate.
Molecule SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Description: The molecule is a pentacyclic triterpenoid that is oleanane substituted at the 3beta-position by a hydroxy group and containing a double bond between positions 12 and 13. It is one of the most commonly occurring triterpenoids in higher plants. It has a role as a plant metabolite and an Aspergillus metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
Molecule SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
Description: The molecule is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.
Molecule SMILES: CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)[O-]
Description: The molecule is a oxo fatty acid anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 12-oxo-ETE.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
Description: The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with behenic acid. It has a role as a mouse metabolite. It derives from a docosanoic acid.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]
Description: The molecule is a 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphate(2-) and an oleoyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.
Molecule SMILES: CCCCCCCCCCCCCCCC1OC(C)C(C)O1
Description: The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has a role as a metabolite.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Description: The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
Molecule SMILES: Cc1ncc([N+](=O)[O-])n1CC(C)O
Description: The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively. It has a role as an epitope. It is a C-nitro compound, a member of imidazoles and a secondary alcohol.
Molecule SMILES: COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
Description: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 5-(p-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylic acid with the amino group of 3-phenoxyazetidine and in which the phenoxy group has been substituted at the para- position by a 2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl group. It is a melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is an azaspiro compound, an oxaspiro compound, an oxadiazole, a N-acylazetidine, a member of oxetanes, an aromatic ether and a carboxamide. It is a conjugate base of an AZD1979(1+).
Molecule SMILES: N=C(N)NC[C@H](N)C(=O)O
Description: 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.
Molecule SMILES: CCCCOC(=O)c1ccc(N)cc1
Description: The molecule is an amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders. It has a role as a local anaesthetic. It is a benzoate ester, a substituted aniline, an amino acid ester and a primary amino compound. It derives from a 4-aminobenzoic acid and a butan-1-ol. It is a conjugate base of a butamben(1+).
Molecule SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](N(C)C)[C@H](O)[C@H](C)O3)O2)c(=O)nc1[O-]
Description: The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-rhodosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-rhodosamine.
Molecule SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
Description: The molecule is a steroid alkaloid that is con-5-enine substituted by a N,N-dimethylamino group at position 3. It has been isolated from the plant species of the family Apocynaceae. It has a role as an antibacterial agent, an antimalarial, a H3-receptor antagonist and a plant metabolite. It is a steroid alkaloid and a tertiary amino compound. It derives from a conanine.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 37:4 in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from an arachidonic acid and a heptadecanoic acid.
Molecule SMILES: CCN
Description: The molecule is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.
Molecule SMILES: O=C(O)c1cc(Cl)c([O-])c(Cl)c1
Description: The molecule is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. It derives from a benzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.
Molecule SMILES: COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
Description: The molecule is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of (trifluoromethyl)benzenes. It has a role as an antidepressant, a serotonin uptake inhibitor and an anxiolytic drug. It derives from a (trifluoromethyl)benzene.
Molecule SMILES: C[C@@H]1O[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Description: The molecule is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative.
Molecule SMILES: CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-]
Description: 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.
Molecule SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)nc1O
Description: The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence AATTTAA.
Molecule SMILES: C[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.