jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O
The molecule is a 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver. It has a role as an estrogen, an estrogen receptor agonist, a human metabolite, a human xenobiotic metabolite and an oral contraceptive. It is a 3-hydroxy steroid, a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 15alpha-hydroxy steroid and a steroid hormone. It derives from a hydride of an estrane.
SMILES: C1=CN(N=C1)C[C@@H](C(=O)[O-])[NH3+]
The molecule is zwitterionic form of 3-(pyrazol-1-yl)-L-alanine having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a tautomer of a 3-(pyrazol-1-yl)-L-alanine.
SMILES: C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N
The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'. It has a role as a fluorochrome and a histological dye. It is a substituted aniline and an imine. It is a conjugate base of a pararosaniline(1+).
SMILES: C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
The molecule is a polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity. It derives from a hydride of a phosphonium.
SMILES: CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C
The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.
SMILES: C(C(=O)N)N(CC(=O)O)CC(=O)O
The molecule is a tricarboxylic acid amide that is a Good's buffer substance, pKa = 6.6 at 20 ℃. It is a dicarboxylic acid, a tricarboxylic acid amide and an ADA. It derives from a nitrilotriacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-).
SMILES: CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\\C)/CC2=C1C(=O)OC2=O)O)O
The molecule is a cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3(4H)-dione substituted by an ethylidene group at position 9, hydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. It has a role as a metabolite and a herbicide. It is a cyclic dicarboxylic anhydride, an organic heterobicyclic compound and a secondary alpha-hydroxy ketone.
SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)CCl
The molecule is an alpha-chloroketone that is acetanilide in the para- position is substituted by a chloroacetyl group. It is an alpha-chloroketone, a member of acetamides and an aromatic ketone.
SMILES: CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O
The molecule is a linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a biliverdin(2-).
SMILES: CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O
The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.
SMILES: COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)[O-]
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of oroxylin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a conjugate base of an oroxylin A.
SMILES: CN1C=[N+](C2=C1C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
The molecule is a positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has a role as a metabolite. It is a member of inosines and an organic cation. It derives from an inosine.
SMILES: COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
The molecule is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.
SMILES: CC(=O)C1=CC=CN1C
The molecule is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3
The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by pyridin-4-yl and p-[2-(piperidin-1-yl)ethoxy]phenyl groups, respectively. It is a potent, selective, reversible, and ATP-competitive inhibitor of AMPK (AMP-activated protein kinase, EC 2.7.11.31) and a selective inhibitor of bone morphogenetic protein (BMP) signaling. It has a role as an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} inhibitor and a bone morphogenetic protein receptor antagonist. It is a pyrazolopyrimidine, a member of piperidines, an aromatic ether and a member of pyridines.
SMILES: CS(=O)(=O)/N=C(/C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])\\[O-]
The molecule is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is a conjugate base of a fomesafen.
SMILES: C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl
The molecule is an N-acyl amino acid that is alanine substituted by a 2,6-dichlorobenzoyl group at the N and a 2-phenoxy-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a non-proteinogenic amino acid derivative, an aromatic ether and a N-acyl-amino acid. It contains a 2,6-dichlorobenzoyl group.
SMILES: COC1=CC(=CC(=C1)C(=O)O)OC
The molecule is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a N-glycan derivative and a high-mannose oligosaccharide.
SMILES: C1=CC(C(C(=C1)C(=O)O)O)O
The molecule is a cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a cyclohexadienecarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2,3-dihydroxy-2,3-dihydrobenzoate.
SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
The molecule is a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
SMILES: CC(=O)[O-].[NH4+]
The molecule is an ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114℃) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU. It has a role as a food acidity regulator and a buffer. It is an acetate salt and an ammonium salt.
SMILES: B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
The molecule is l-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome. It has a role as an antineoplastic agent, a proteasome inhibitor, a protease inhibitor and an antiprotozoal drug. It is an amino acid amide, a member of pyrazines and a L-phenylalanine derivative. It derives from a boronic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is hexacosanoic acid having six double bonds located at positions 8, 11, 14, 17, 20, 23 (the 8Z,11Z,14Z,17Z,20Z,23Z-isomer). It is an omega-3 fatty acid and a hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate.
SMILES: C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It contains a (S)-sertaconazole(1+). It is an enantiomer of an arasertaconazole nitrate.
SMILES: C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
The molecule is a pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It is a terpene lactone, a pentacyclic triterpenoid and an epsilon-lactone. It derives from a friedelin.
SMILES: CCC[C@@H](C(=O)[O-])N[C@H](C)C(=O)O
The molecule is a dicarboxylic acid monoanion that is the conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It derives from a valerate. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.
SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)O)S(=O)(=O)O)O
The molecule is an iminium ion that is a dark bluish synthetic dye used as a food colouring agent It has a role as a dye and an allergen.
SMILES: CC1=C(C(=CC=C1)C)N(C2CCOC2=O)C(=O)CCl
The molecule is an aromatic amide that is 2,6-dimethylaniline in which the two amino hydrogens are replaced by chloroacetyl and 2-oxotetrahydrofuran-3-yl groups It is an aromatic amide, an organochlorine compound, a butan-4-olide and a tertiary carboxamide.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
The molecule is a pyrimidine ribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and a cytidine 5'-phosphate. It is a conjugate acid of a cytidine 5'-monophosphate(2-).
SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7
The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
SMILES: CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)OC4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O)O)O
The molecule is a nucleotide conjugate that is produced by Agrobacterium radiobacter strain K-84. A 'Trojan horse' antibiotic used to control crown gall. It has a role as a bacterial metabolite, an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor and an antimicrobial agent. It is a monosaccharide derivative, a phosphoramidate ester and a nucleotide conjugate. It derives from a D-galactose and an adenosine 5'-monophosphate.
SMILES: CC1=CC2=C(C=C1)[C@H]([C@@H](CO2)C3=CC=CC=C3OC)O
The molecule is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2' (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene, a member of hydroxyisoflavans and a methoxyisoflavan.
SMILES: CCN(CC)N(N=O)[O-]
The molecule is an organic anion that is the conjugate base of 1,1-diethyl-2-hydroxy-3-oxotriazane, obtained by deprotonation of the N-hydroxy group. It is a conjugate base of a 1,1-diethyl-2-hydroxy-3-oxotriazane.
SMILES: CCOC1=NC(=NS1)C(Cl)(Cl)Cl
The molecule is a member of the class of thiadiazoles that is 1,2,4-thiadiazole which is substituted at positions 3 and 5 by trichloromethyl and ethoxy groups, respectively. A fungicide, it has been used particularly for the control of Phytophthora and Pythium species in soils. It has a role as an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of thiadiazoles, an organochlorine compound and a thiadiazole antifungal agent.
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)C4=CC=C(S4)[O-])O
The molecule is pentaanion of 5-hydroxythiophene-2-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxythiophene moiety. It is a conjugate base of a 5-hydroxythiophene-2-carbonyl-CoA.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)O
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It is a dicarboxylic acid monoester and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate acid of a beta-D-glucosyl crocetin(1-).
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
The molecule is a pentamethoxyflavone flavone with methoxy groups at positions 4', 5, 6 , 7 and 8. It has a role as an antineoplastic agent and a plant metabolite.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC3[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 beta-D-glucopyranose in which the hydroxy groups at positions 2 and 6 have been converted into D-glucopyranosyl derivatives. It is a glucotriose and a partially-defined glycan.
SMILES: C[C@H](CC(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)O
The molecule is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-hydroxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromenes, an aromatic ether, a beta-hydroxy ketone and an aromatic ketone.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
SMILES: CCC/C=C/CO
The molecule is a primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol and a primary allylic alcohol.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.
SMILES: CC(C)C[N+](=NC(=C)C(=O)O)[O-]
The molecule is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid.
SMILES: C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8
The molecule is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharide derivative, a furofuran and a member of benzodioxoles. It derives from a sesaminol.
SMILES: CNCCCCN
The molecule is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+).
SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.O
The molecule is the hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa. It has a role as an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor, an antiparkinson drug, a dopaminergic agent and an antidyskinesia agent. It is a member of hydrazines, a hydrate, a monocarboxylic acid and a member of catechols. It contains a carbidopa (anhydrous).
SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
The molecule is an organic thiophosphate that is S,S'-methanediyl bis[dihydrogen (phosphorodithioate)] in which all the hydroxy groups have been converted to their corresponding ethyl esters respectively. Ethion is an organophosphate insecticide with inhibitory activity towards the enzyme acetylcholinesterase ( EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an insecticide and an environmental contaminant.
SMILES: CC(=O)C1=NN(C(=C1S(=O)C)N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl
The molecule is a phenylpyrazole insecticide that is 3-acetyl-1H-pyralole which is substituted at positions 1, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, methylsulfinyl, and amino groups, respectively. A GABA-gated chloride channel antagonist, it was formerly used as an insecticide and acaricide for the control of sucking and chewing insect pests. It has a role as an acaricide, a nematicide and a GABA-gated chloride channel antagonist. It is a phenylpyrazole insecticide, a sulfoxide, a primary amino compound, a dichlorobenzene, a member of (trifluoromethyl)benzenes and an aromatic ketone.
SMILES: COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)O)O)OC)OC)O
The molecule is a biflavonoid obtained by coupling of two units of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a methoxyflavan, a polyphenol and a ring assembly.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)NC(=O)C)O
The molecule is an oligosaccharide sulfate consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2,4-dideoxy-beta-D-xylo-hexopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate and an amino disaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-beta-D-glucosamine.
SMILES: C1=CN=CC(=C1I)N
The molecule is an aminopyridine that is 3-aminopyridine carrying an additional iodo substituent at postion 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminopyridine and an organoiodine compound.
SMILES: C([C@H](C(=O)O)N)[Se]
The molecule is a D-alpha-amino acid and a selenocysteine. It is a conjugate base of a D-selenocysteinium. It is a conjugate acid of a D-selenocysteinate(1-). It is an enantiomer of a L-selenocysteine.
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O
The molecule is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen.
SMILES: C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)([O-])[O-]
The molecule is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic 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, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid.
SMILES: C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O
The molecule is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene.
SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
The molecule is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-).
SMILES: C(C(C(=O)NCC(=O)[O-])[NH3+])SSCC(C(=O)NCC(=O)[O-])[NH3+]
The molecule is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C
The molecule is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence.