jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)CCCC(C)CCC(=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 oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA.
SMILES: C(CC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O)CCO
The molecule is a lipoxin anion that is the conjugate base of 20-hydroxylipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin A4(1-). It is a conjugate base of a 20-hydroxylipoxin A4.
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])O)O
The molecule is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C
The molecule is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate.
SMILES: CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO
The molecule is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)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.
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has a role as a plant metabolite. It is a disaccharide derivative, a tetrahydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from a luteolin.
SMILES: CC[C@H]1CC(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)C(C)C)C)C
The molecule is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O
The molecule is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose.
SMILES: C1=CC(=C(C(=C1)C(=O)O)O)C(=O)O
The molecule is a benzenedicarboxylic acid that is isophthalic acid in which the hydrogen at position 2 is substituted by a hydroxy group. It is a hydroxybenzoic acid, a member of phenols and a benzenedicarboxylic acid. It derives from an isophthalic acid.
SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O
The molecule is the organosulfonate oxoanion that is the dianionic form of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound and a sulfone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=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 octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of alpha-linolenic acid. It has a role as a human metabolite and a mouse metabolite. It is an alpha-linolenoyl bioconjugate and an octadecatrienoyl-CoA. It derives from an alpha-linolenic acid. It is a conjugate acid of an alpha-linolenoyl-CoA(4-).
SMILES: C1=C(N(C(=C1)C=O)CCC[C@@H](C(=O)O)N)CO
The molecule is an N-substituted pyrraline formed via Maillard reaction of L-ornithine with glucose. It is a non-proteinogenic L-alpha-amino acid and a N-substituted pyrraline.
SMILES: C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O
The molecule is the 2-dehydro-3-deoxy derivative of D-galactonic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a galactonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-galactonate. It is an enantiomer of a 2-keto-3-deoxy-L-galactonic acid.
SMILES: CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)O)O)O
The molecule is a member of the class of resolvins that is resolvin D2 in which the 7-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7-oxoresolvin D2(1-).
SMILES: CC/C(=C(\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
The molecule is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen.
SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion that is the conjugate base of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, obtained by deprotonation of the sulfo group. It is a conjugate base of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)CO)O)O
The molecule is a glycoside consisting of N-acetyl-D-galactosaminitol having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is a glycoside and a glycosyl alditol derivative. It derives from a N-acetyl-D-galactosaminitol.
SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O)O
The molecule is a vetispirane sesquiterpenoid that is lubimin substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a vetispirane sesquiterpenoid, an aldehyde and a diol. It derives from a lubimin.
SMILES: COC1=CC=CC2=C1C(=C3C4=C2C5=C(C=C4CCN3)OCO5)C6=C7C8=C(C9=C6C(=CC=C9)OC)C1=C(C=C8CCN7)OCO1
The molecule is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, an aromatic ether, an oxacycle, a biaryl, a member of isoquinolines and a ring assembly. It derives from a (-)-annonaine.
SMILES: CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an EpETE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 17(18)-EpETE.
SMILES: CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N=NC3=CC=C(C=C3)S(=O)(=O)O
The molecule is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-).
SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C
The molecule is a penicillinate salt obtained by combining equimolar amounts of phenoxymethylpenicillin and pipacycline. It has a role as an antimicrobial agent. It contains a phenoxymethylpenicillin(1-) and a pipacycline(1+).
SMILES: C(CO)N(CCO)CCO
The molecule is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium.
SMILES: C1=C(C(=O)C(=CN1CC(=O)O)I)I
The molecule is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#7 and a (2E,6R)-6-hydroxyhept-2-enoic 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)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
The molecule is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It derives from a stachyose.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)N
The molecule is a tetrapeptide composed of L-asparagine, L-tryptophan, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-aspartic acid and a L-serine.
SMILES: CN(C)C(=O)C1=CC(=CC=C1)NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
The molecule is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 3-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a tertiary carboxamide, a sulfuric amide, a N-sulfonylurea and an aromatic ether.
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=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)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-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.
SMILES: C[C@@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C
The molecule is the O-diphospho derivative of terpentedienol. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a terpentedienyl diphosphate(3-). It derives from a hydride of a terpentetriene.
SMILES: CCCCC/C=C\\C=C\\O/C=C/CCCCCCC(=O)O
The molecule is a long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a divinyl ether fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It is a conjugate acid of a colneleate.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N
The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an adenosine 5'-monophosphate.
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a branched amino tetrasaccharide with a structure consisting of an alpha-galactosyl-(1->3)-beta-galactosyl-(1->4)-N-acetylglucosamine backbone, to the subterminal galactose of which is alpha(1->2)-linked a fucosyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC=C(C=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2
The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide and a D-arginine derivative. It is an enantiomer of a N-benzoyl-L-arginine 2-naphthylamide.
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)OC)O2
The molecule is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It derives from a platensic acid.
SMILES: C/C=C/C=C/C=C(\\C)/C=C/C(=C/1\\C(=O)CNC1=O)/O
The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substituents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. It has a role as an antibacterial agent and a Penicillium metabolite. It is a polyene antibiotic, an enol and a member of pyrrolidin-2-ones.
SMILES: CC1=C(SC2=NC=NC(=C12)N[C@H]3CCN(C3)CC4=CC=CC=C4)C
The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall.
SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
The molecule is a member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is a dichlorobenzene and a member of triazoles.
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).
SMILES: C=C[C@@H](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 the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-).
SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
The molecule is an aromatic ether that consists of propylene glycol having a 2-pyridyl group at the O-1 position and a 4-phenoxyphenyl group at the O-3 position. It has a role as a juvenile hormone mimic. It is an aromatic ether and a member of pyridines. It derives from a 4-phenoxyphenol.
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 (S)-eberconazole and nitric acid. It contains a (S)-eberconazole(1+). It is an enantiomer of a (R)-eberconazole nitrate.
SMILES: COC1=C(C=CC(=C1)CCCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a primary alcohol that is dihydroconiferyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a monomethoxybenzene, a primary alcohol, a beta-D-glucoside and a monosaccharide derivative. It derives from a dihydroconiferyl alcohol.
SMILES: C1=CC=C(C=C1)C(CO)C(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has a role as a human xenobiotic metabolite. It derives from a propionate. It is a conjugate base of a tropic 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(O2)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O
The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into their corresponding alpha-D-glucopyranosyl derivative.
SMILES: COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
The molecule is a beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It derives from a (-)-syringaresinol.
SMILES: CCCCCC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCC=C(C)C)O
The molecule is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.
SMILES: CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I
The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a member of benzoic acids.
SMILES: C1C[C@@H]([C@H](C[C@H]1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F
The molecule is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.
SMILES: CC1[C@@H](C(C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)C(C)C
The molecule is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N=C(NC2=O)N
The molecule is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)[NH3+]
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose.
SMILES: CCCCCCCCCCCCCCCCCCCCC/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-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is a conjugate base of a trans-2-tetracosenoyl-CoA.
SMILES: CCCN[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC
The molecule is a secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has a role as a dopaminergic antagonist. It is a member of tetralins and a secondary amino compound. It is a conjugate base of a (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+). It derives from a hydride of a tetralin.
SMILES: CC1(CC(C2=C(O1)C=CC(=C2)NC(=O)OC(C)(C)C)NC(=O)NC3=CC=CC(=C3)C#N)C
The molecule is a member of the class of chromanes that acts as an inhibitor of histone deacetylase class III and exhibits anti-cancer properties. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of chromanes, a member of phenylureas, a nitrile and a carbamate ester.
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[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, an 11alpha-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
SMILES: CCCCN(CCCC)C(=S)S
The molecule is a member of the class of dithiocarbamic acids that is dibutylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dibutyldithiocarbamate.
SMILES: C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C)C1=O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and an organobromine compound.