jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.
SMILES: C(C(C(=O)[O-])O)OP(=O)([O-])[O-]
The molecule is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a 3-phosphoglycerate and a phosphoglycerate. It is a conjugate base of a 3-phosphoglycerate(2-) and a 3-phosphoglyceric acid.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
The molecule is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a 12alpha-hydroxy steroid, a dihydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
The molecule is a carbamate ester, a member of 1-benzofurans and an ethyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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 (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-).
SMILES: CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3
The molecule is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has a role as an antimalarial, an antineoplastic agent, a plant metabolite, an anti-inflammatory agent and a cysteine protease inhibitor. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound and an indole alkaloid.
SMILES: CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of an 11(R)-HETE(1-). It is an enantiomer of an 11(S)-HETE.
SMILES: C=COC(=O)C1=CC=CC=C1
The molecule is an enoate ester obtained by the formal condensation of the carboxy group of benzoic acid with ethenol. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
SMILES: C1=CC(=CC=C1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)OC(=O)C2=CNC3=C2C=CC(=C3)O
The molecule is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite.
SMILES: C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin.
SMILES: CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-).
SMILES: C/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C
The molecule is a tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a flavonol.
SMILES: CCCCCCCCN1C(=O)C=CS1
The molecule is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.
SMILES: C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It is a dihydropyridine and a pyridine nucleoside.
SMILES: C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
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 (2E,4R)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
SMILES: C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine.
SMILES: C[N+]1(CCCC1)CCCCCCCCCCCCCCCC[N+]2(CCCC2)C.[Br-].[Br-]
The molecule is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium).
SMILES: C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-).
SMILES: C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-]
The molecule is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.
SMILES: CN(C)CCOP(=O)(O)O
The molecule is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O
The molecule is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate.
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC
The molecule is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.
SMILES: C(CCCCCCCCCC(=O)[O-])CCCCCCCCCO
The molecule is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 20-hydroxyicosanoic acid.
SMILES: C1=CC(=C(C=C1CC(=O)O)Cl)O
The molecule is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a hydroxy monocarboxylic acid, a member of phenols and a member of monochlorobenzenes. It derives from an acetic acid.
SMILES: CC1=C(C(=CC=C1)C)OCC(C)N
The molecule is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.
SMILES: CC(CNC(=S)S)NC(=S)S
The molecule is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate).
SMILES: C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]
The molecule is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-).
SMILES: C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\\C(=O)O
The molecule is a fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a tenofovir disoproxil.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosapentaenoate and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid.
SMILES: CCC[NH+]1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.
SMILES: C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)N)Cl
The molecule is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is an arenesulfonate oxoanion and a diamino-1,3,5-triazine. It is a conjugate base of a 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine.
SMILES: C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)N
The molecule is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid.
SMILES: CC1=CC[C@H](C([C@]12CC[C@H](C2)C(=O)C)(C)C)Br
The molecule is a spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has a role as an algal metabolite. It is a sesquiterpenoid, a methyl ketone, a spiro compound, an organobromine compound and an olefinic compound.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
The molecule is a lysophosphatidylinositol 18:0(1-) that is a 1-acyl-sn-glycero-3-phospho-D-myo-inositol which has octadecanoyl as the acyl group and a free hydroxy group at position 2 of the glycerol moiety. It is a lysophosphatidylinositol 18:0(1-) and a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol.
SMILES: CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acyl-D-carnitine in which the acyl group specified is acetyl. It is an O-acetylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-acetyl-L-carnitine.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
The molecule is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 16-O-(beta-D-glucuronide)(1-).
SMILES: [CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe]
The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II).
SMILES: C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
The molecule is an NADP obtained by formal reduction of the 1,2-position in the pyridine ring of beta-NADP. It is a NADP and a NAD(P)H. It is a conjugate acid of a 2-hydro-beta-NADP(4-).
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)[O-]
The molecule is conjugate base of 2-oxophytanic acid. It is a 2-oxo monocarboxylic acid anion and a long-chain fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a 2-oxophytanic acid.
SMILES: CCCCCCCCCCCCC(=O)CC(=O)CCCCC
The molecule is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.
SMILES: CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)[O-]
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a methyl-branched fatty acid anion, a branched-chain saturated fatty acid anion and a long-chain fatty acid anion. It derives from a phytanate. It is a conjugate base of an omega-hydroxyphytanic acid.
SMILES: CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C
The molecule is a retinoid that consists of 9-cis-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring. It has a role as a human xenobiotic metabolite. It is a retinoid and an enone. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-oxoretinoate.
SMILES: C(C[NH3+])C(=O)N
The molecule is conjugate acid of beta-alaninamide arising from protonation of the beta-amino group. It is a conjugate acid of a beta-alaninamide.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a fungal metabolite and a Saccharomyces cerevisiae metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols.
SMILES: CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O
The molecule is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
SMILES: [H+].CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5
The molecule is an ammonium ion resulting from the addition of a proton to the free base of SIS3. It is a conjugate acid of a SIS3 free base.
SMILES: C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)N
The molecule is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid.
SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC
The molecule is a benzylisoquinoline alkaloid that is (R)-tetrahydropapaverine in which the amino hydrogen has been replaced by a methyl group It is a polyether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, an aromatic ether and a tertiary amino compound. It derives from a (R)-tetrahydropapaverine. It is a conjugate base of a (R)-laudanosine(1+).
SMILES: C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(CCl)O)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC3=CC(=O)OC3
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an acetate ester, an enoate ester, an organochlorine compound and a tertiary alcohol.
SMILES: CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](C[NH+]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
The molecule is an organic cation obtained by protonation of the tertiary amino group of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir.
SMILES: C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C
The molecule is a macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues. It has a role as a bacterial metabolite, an antibacterial drug and an antimicrobial agent. It is a macrolide, an ether, an aldehyde, a disaccharide derivative and a tertiary amino compound.
SMILES: CCCCCCCCCCCCCCCCCCCC1=CC(=CC(=O)O1)O
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and nonadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O
The molecule is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of prednisolone phosphate. It is a conjugate base of a prednisolone phosphate.
SMILES: C[N+](C)(C)C[C@H](CC(=O)O)O
The molecule is a carnitinium that is the conjugate acid of (S)-carnitine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (S)-carnitine. It is an enantiomer of a (R)-carnitinium.
SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C=C/3\\C(C4=C(N3CCCCCC(=O)ON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)C
The molecule is an organosulfonate oxoanion that is the conjugate base of Cy3-bifunctional dye zwitterion. It is a Cy3 dye and an organosulfonate oxoanion. It is a conjugate base of a Cy3-bifunctional dye zwitterion.
SMILES: CCC(CC)[C@H](C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4
The molecule is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (R)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (S)-talarozole.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O
The molecule is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-).
SMILES: C1=CC2=C(C=C1Cl)C3=CC(=C(C=C3O2)O)Cl
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by chloro groups at positions 2 and 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
SMILES: C1C=C[C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3F)F)C4=CN=CC=C4
The molecule is a 6,8-difluoro-4-(pyridin-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline that has 3aS,4R,9bR configuration. It is the most active stereoisomer of golgicide A. It has a role as a cis-Golgi ArfGEF GBF inhibitor. It is an enantiomer of a (3aR,4S,9bS)-golgicide A.
SMILES: C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
The molecule is a dipeptide formed from two L-glutamine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamine.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA.