jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7[C@H]8CC(=O)OC8)O)C)C)C)C)O)O
The molecule is a cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is a cardanolide glycoside, a 14beta-hydroxy steroid and a 3beta-hydroxy steroid.
SMILES: CCOC=O
The molecule is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester.
SMILES: C[C@]1([C@H]2CCC(=O)C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)/C=C/C5=CC(=O)OC5
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene lactone, a diterpene alkaloid, a pyridine alkaloid, a benzoate ester and a butenolide.
SMILES: OI(=O)=O
The molecule is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C
The molecule is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a 3-oxo steroid, a beta-D-glucosiduronic acid, an enone and a steroid glucosiduronic acid. It derives from a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).
SMILES: CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C
The molecule is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. It is a 15-hydroxy steroid, a 17-oxo steroid, a 3beta-hydroxy steroid, a 5beta steroid, an enol, a meroterpenoid, a methyl ester and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin F(1-).
SMILES: C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]
The molecule is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It derives from a 3-phenylpropionic acid.
SMILES: CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.Cl[Fe-](Cl)(Cl)Cl
The molecule is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).
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(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C
The molecule is a 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an ergostanoid, a 3-oxo Delta(7)-steroid and a 6-oxo steroid.
SMILES: CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(S2)CC(=O)O
The molecule is a sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
SMILES: CCCCC(=O)N
The molecule is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.
SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
The molecule is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.
SMILES: CCCCCCC/C=C/C(CCCCCCCC(=O)[O-])OO
The molecule is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is a conjugate base of a 9-hydroperoxy-10E-octadecenoic acid.
SMILES: C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O
The molecule is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O
The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)NC2=CC=C(C=C2)C(=O)O)O)O
The molecule is a carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a carboxamide, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a 4-aminobenzoic acid and an ascr#7. It is a conjugate acid of an ascr#8(1-).
SMILES: CC(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 a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisopentadecanoyl-CoA(4-).
SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O
The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is an arenesulfonic acid, a member of azobenzenes, a secondary amino compound and an aromatic amine. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
The molecule is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O
The molecule is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It derives from an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
SMILES: C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)O
The molecule is a dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. It is a dioxo monocarboxylic acid, a dihydroxy monocarboxylic acid and an aldehyde. It derives from a hexanoic acid. It is a conjugate acid of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate.
SMILES: C(C[C@@H](C(=O)O)N)CNC(=O)N
The molecule is the L-enantiomer of citrulline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a protective agent, a nutraceutical, a micronutrient, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-citrulline. It is a tautomer of a L-citrulline zwitterion.
SMILES: C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is the 5-formimidoyl derivative of tetrahydrofolic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-formimidoyltetrahydrofolate(2-).
SMILES: C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
The molecule is a macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has a role as an immunosuppressive agent, an antineoplastic agent, an antibacterial drug, a mTOR inhibitor, a bacterial metabolite and an anticoronaviral agent. It is a cyclic acetal, a cyclic ketone, an ether, a secondary alcohol, an organic heterotricyclic compound, an antibiotic antifungal drug and a macrolide lactam.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)C(C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)N)O)C)CC(C)C)(C)C)CC(C)C
The molecule is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a primary arylamine, a member of phenols and a member of benzamides.
SMILES: CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C
The molecule is a member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has a role as a cofactor. It derives from a 6-decylubiquinol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O
The molecule is a is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position. It is a conjugate acid of a 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-).
SMILES: CC(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)O
The molecule is 2'-deoxyytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It is a secondary carboxamide and a pyrimidine 2'-deoxyribonucleoside.
SMILES: C(=C/[O-])\\C(=C/C(=O)C(=O)O)\\C(=O)[O-]
The molecule is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde.
SMILES: CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has a role as a mouse metabolite and a human metabolite.
SMILES: C[C@H](CCCC(C)C(=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 a monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.
SMILES: C1=CC=C(C(=C1)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is a conjugate base of a 2-(beta-D-glucopyranosyloxy)benzoic acid.
SMILES: CC/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having (9Z)-3-hydroxydodecenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
SMILES: COC(=O)CCCCCC1CC2C1C3C2C4C3C5C4CC5
The molecule is a fatty acid methyl ester consisting of methyl hexanoate, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl hexanoate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 4-hydroxy-3-octaprenylbenzoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O
The molecule is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has a role as an epitope.
SMILES: C1=CC(=CC=C1/C=C/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O
The molecule is a diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
SMILES: C(CS(=O)O)N
The molecule is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine zwitterion.
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
The molecule is a biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. It has a role as a bone density conservation agent and a platelet aggregation inhibitor. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.
SMILES: CCN1C(=O)C(NC1=O)C2=CC=CC=C2
The molecule is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.
SMILES: C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)O
The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a hydroxy group and a 2-hydroxyethyl group at positions 2 and 3 respectively. It is a diol and a hydroxy-1,4-naphthoquinone. It is a conjugate acid of a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.
SMILES: CC(=O)NC1=CC=CC=C1O
The molecule is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, a xenobiotic metabolite, an apoptosis inducer, an antineoplastic agent and an antirheumatic drug. It is a member of phenols and a member of acetamides.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OC[C@@H](C(=O)O)N)O)O)O)O
The molecule is a mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is an O-phosphoamino acid, a mannose phosphate and a L-serine derivative.
SMILES: CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(C)C)O)O
The molecule is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It derives from an unoprostone.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
The molecule is a tetrapeptide composed of L-leucine, two L-serine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-serine and a L-tyrosine.
SMILES: C[C@H]1[C@]2(CC[C@@]1(OC3=C2C=C(C(=C3)C)Br)CO)C
The molecule is a tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has a role as a marine metabolite and an algal metabolite. It is an organic heterotricyclic compound, a cyclic ether, a primary alcohol, an organobromine compound and a sesquiterpenoid.
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)[O-]
The molecule is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is a conjugate base of a 3-oxoglycyrrhetinic acid.
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
The molecule is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has a role as a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of folates. It is a conjugate base of a folic acid.
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
The molecule is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one. It is a 20-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
SMILES: CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@H](CCO[C@H]7O5)OC)O)O
The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a butenolide, a cyclic ether, an organic heterohexacyclic compound, an acetate ester and a steroid lactone.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is a conjugate base of a N(7)-methylguanosine 5'-phosphate.
SMILES: CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylamine. It is a glutamic acid derivative, a dicarboxylic acid monoamide, a member of benzamides and a dichlorobenzene.
SMILES: C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Ni]
The molecule is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin(8-).
SMILES: C1[C@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)[O-])C(=O)[O-]
The molecule is an aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is an enantiomer of a firefly D-sulfoluciferin(2-).
SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
The molecule is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as a tyrosine kinase inhibitor, an anticoronaviral agent and an antineoplastic agent. It is a secondary amino compound, a tertiary amino compound, an organochlorine compound, an aminopyrimidine, a member of 1,3-thiazoles, a monocarboxylic acid amide, a N-arylpiperazine and a N-(2-hydroxyethyl)piperazine.
SMILES: CC(C(CO)O)O
The molecule is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 3. It derives from a butane.
SMILES: COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC
The molecule is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has a role as a protein synthesis inhibitor, an antineoplastic agent and an antiviral agent. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and an alkaloid antibiotic.
SMILES: C1CC(=O)NC(=O)C1[NH3+]
The molecule is a primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of a pyroglutamine.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-).
SMILES: C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively It has a role as a plant metabolite. It is a cyclopentapyran, an alpha,beta-unsaturated monocarboxylic acid and a glucoside. It is a conjugate acid of a loganate.
SMILES: C(CBr)Cl
The molecule is a haloalkane that is bromoethane substituted by chlorine at position 2. It has a role as a mutagen. It is a haloalkane, an organobromine compound and an organochlorine compound.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: OP(=O)(O)OP(=O)(O)OP(=O)(O)[O-]
The molecule is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).