jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)O
The molecule is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O
The molecule is a member of glucuronates and a dTDP-sugar. It has a role as a mouse metabolite. It derives from a D-glucuronate.
SMILES: C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O
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 an alpha-L-galactose 1-phosphate(2-).
SMILES: CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO
The molecule is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an olefinic compound, a hydroxamic acid, a benzimidazole and a tertiary amino compound.
SMILES: CC(CCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O)O
The molecule is a prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and a hydroxy monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-hydroxyprostaglandin I2(1-).
SMILES: CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)NC
The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has a role as a human metabolite. It is an icosanoid anion, an icosatetraenoate and a long-chain fatty acid anion. It derives from an 11-HPETE(1-). It is a conjugate base of an arachidonic acid.
SMILES: [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4]
The molecule is a hydrate that is the dihydrate form of sodium nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a sodium nitroprusside.
SMILES: C1=CC(=CC=C1C(CC(=O)[O-])N)O
The molecule is a beta-amino-acid anion that is the conjugate base of 3-amino-3-(4-hydroxyphenyl)propanoic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
SMILES: C/C=C/C=C/C=C/CC/C=C/C(=O)NCC(C)C
The molecule is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.
SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
SMILES: CC1=C(C(=CC=C1)C(=O)O)C
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
SMILES: CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CC[C@H]([C@H]1OC)OC(=O)/C=C/C2=CC=C(C=C2)OC)C=O
The molecule is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has a role as an angiogenesis inhibitor. It is an enoate ester and an aldehyde. It derives from a fumagalone, a (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde and a 4-methoxycinnamic acid.
SMILES: CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C
The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from an isopropyl salicylate.
SMILES: C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3
The molecule is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.
SMILES: CCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC)O
The molecule is a ceramide that is the N-stearoyl (octadecanoyl) derivative of eicosasphinganine. It is a C20 dihydroceramide and a N-stearoyl-sphingoid base.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA.
SMILES: CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=[N+]2CCCC(=O)O)N(C)C
The molecule is the cationic form of 10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
SMILES: CC(=O)NCCC[NH3+]
The molecule is an organic cation obtained by protonation of the free amino group of any N-monoacetylalkane-alpha,omega-diamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-monoacetylalkane-alpha,omega-diamine.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
The molecule is a branched hexasaccharide comprised of five alpha-D-mannose residues linked as shown and also to a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (3-deoxy-D-manno-oct-2-ulosonic acid; Kdo) residue at the reducing end, corresponding to the core oligosaccharide of the phytopathogenic bacterium Rhizobacterium radiobacter strain Rv3.
SMILES: C1C=COC2=NC=CN21
The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines resulting from the fusion of the bond between positions 2 and 1 of 1H-imidazole with the bond between positions 2 and 3 of 3,4-dihydro-2H-1,3-oxazine.
SMILES: C/C/1=C\\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(C)(C)O)/C
The molecule is a cembrane diterpenoid obtained by regio- and stereoselective hydration of the exocyclic double bond of cembrene C. It has a role as a bacterial metabolite and a coral metabolite. It is a macrocycle, a cembrane diterpenoid, a tertiary alcohol and an olefinic compound. It derives from a cembrene C.
SMILES: CC1=C(C=CC(=C1)O)[N+](=O)[O-]
The molecule is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.
SMILES: CCCCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCC(=O)O)OO
The molecule is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)OCCCCCN)CO)O)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.
SMILES: CCCCN(CCCCO)N=O
The molecule is a nitrosamine that has butyl and 4-hydroxybutyl substituents. In mice, it causes high-grade, invasive cancers in the urinary bladder, but not in any other tissues. It has a role as a carcinogenic agent. It is a nitrosamine and a primary alcohol.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acylsphingosine 1-phosphate in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a mouse metabolite and a rat metabolite. It derives from a (15Z)-tetracosenoic acid.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O.O.O.[Mo+2]
The molecule is an organophosphate oxoanion arising from deprotonation of the two diphosphate OH groups of Mo(V)-molybdopterin cytosine dinucleotide; major species at pH 7.3. It is a conjugate base of a Mo(V)-molybdopterin cytosine dinucleotide.
SMILES: CC(C)C(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion, an oxo fatty acid anion and a branched-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 3-methyl-2-oxobutanoic acid.
SMILES: CCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 phytosphingosine(1+).
SMILES: C1=CC2=CON=C2C=C1
The molecule is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-hexacosenoyl-CoA.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
The molecule is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol.
SMILES: C[N+](C)(C)CCOP(=O)(O)O
The molecule is the phosphate of choline; and the parent compound of the phosphocholine family. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite and an allergen. It is a conjugate acid of a choline phosphate(1-).
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O
The molecule is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate.
SMILES: CCCCCCCCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having 3-hydroxytetradecanoyl as the acyl substituent. It has a role as a metabolite. It is an ammonium betaine, a carboxylic ester and an O-(hydroxymyristoyl)carnitine. It derives from a carnitine.
SMILES: C=CC(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
The molecule is a hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a gluconapin. It is a conjugate acid of a xi-progoitrin(1-).
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1 It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A 1-diphosphate(7-) (E. coli).
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O
The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine, a L-threonine and a L-glutamine.
SMILES: CC(C)(CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O
The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
The molecule is a D-galactopyranose 1-phosphate having alpha-configuration at the anomeric centre. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactopyranose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-galactose. It is a conjugate acid of an alpha-D-galactose 1-phosphate(2-).
SMILES: C([C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
The molecule is an aspartate(1-) that is the conjugate base of L-aspartic acid. It has a role as a human metabolite and a fundamental metabolite. It is an aspartate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-aspartic acid. It is a conjugate acid of a L-aspartate(2-). It is an enantiomer of a D-aspartate(1-).
SMILES: C1CC2=C([C@@H](C3=CC=CC=C31)N4C=CN=C4)C(=CC(=C2)Cl)Cl.[N+](=O)(O)[O-]
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It contains a (R)-eberconazole(1+). It is an enantiomer of a (S)-eberconazole nitrate.
SMILES: COC(=O)C1=C(C=CC2=CC(=CN=C21)Cl)Cl
The molecule is the methyl ester of quinclorac. Used as an agricultural herbicide. It has a role as a herbicide and an agrochemical. It derives from a quinclorac.
SMILES: [O-]S(=O)S(=O)[O-].[Na+].[Na+]
The molecule is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-).
SMILES: CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O
The molecule is a adenosine 5'-phosphate that is the 2'-O-methyl derivative of adenosine 5'-monophosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: C(C(COP(=O)([O-])OCC(CO)O)O)O
The molecule is an organophosphate oxoanion that is the conjugate base of glycerophosphoglycerol; major species at pH 7.3. It is a conjugate base of a glycerophosphoglycerol.
SMILES: C1=CC(=CC=C1/C=C\\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
The molecule is a stilbenoid that is the (-)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (+)-cis-epsilon-viniferin.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
The molecule is a heterodetic cyclic peptide that is homologous to oxytocin and vasopressin. It is a pituitary hormone that acts as an endocrine regulator for water balance, osmotic homoeostasis and is involved in social and sexual behavior in non-mammalian vertebrates. It has a role as an animal metabolite. It is a heterodetic cyclic peptide and a peptide hormone.
SMILES: CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)O
The molecule is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite, a radical scavenger and an antibacterial agent. It is a beta-hydroxy ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
SMILES: C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O
The molecule is a member of the class of N-alkylpiperazines in which the two amino groups of piperazine are replaced by 1-formamido-2,2,2-trichloroethyl groups. A fungicide active against a range of diseases including powdery mildew, scab and rust. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen and an antifungal agrochemical. It is a N-alkylpiperazine, a member of formamides, an organochlorine compound and an amide fungicide.
SMILES: C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C
The molecule is a steroid lactone and a 3-oxo-Delta(4) steroid. It has a role as a contraceptive drug, an aldosterone antagonist and a progestin.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O
The molecule is a steroid acid isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a hydroxy monocarboxylic acid, a 3alpha-hydroxy steroid and a steroid aldehyde.
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)CCCC[C@@H]4[C@H]5[C@@H](CS4)NC(=O)N5)O
The molecule is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA.
SMILES: [C@@H]([C@H](C(=O)O)O)(C(=O)O)N
The molecule is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.C1=CC=C(C=C1)C[NH2+]CC[NH2+]CC2=CC=CC=C2
The molecule is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(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)C(=O)O)O)O
The molecule is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-).
SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid.
SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl
The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has a role as an antimalarial, an antineoplastic agent, an antiprotozoal drug, an antiviral agent, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It is a hydrate and a hydrochloride. It contains an emetine dihydrochloride.
SMILES: C[C@@H]1C[C@H]([C@H](/C=C/[C@H]2[C@H](O2)C(=O)O1)O)O
The molecule is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has a role as a metabolite and an antifungal agent. It is an epoxide, a lactone and a secondary alcohol.
SMILES: CC1(C=C(C2=C(N1CCCCCC(=O)ON3C(=O)CCC3=O)C=C4C(=C2)C(=CC(=O)O4)C(F)(F)F)CS(=O)(=O)[O-])C
The molecule is a pyrrolidinone, an organosulfonate oxoanion and an organic heterotricyclic compound. It has a role as a fluorochrome.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)O)N)CC(=O)O)O)O)N
The molecule is a sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a S-adenosyl-L-methionine. It is a conjugate acid of a S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a N-acetyl-alpha-D-galactosamine 1-phosphate.
SMILES: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC
The molecule is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
SMILES: CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
The molecule is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O
The molecule is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-).