jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
The molecule is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.
SMILES: CCCCC/C=C\\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid. It is a medium-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a (2E,4Z)-deca-2,4-dienoyl-CoA(4-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)[O-])O)O)O)[NH3+])O
The molecule is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is a tautomer of a psychosine sulfate.
SMILES: CC/C=C\\C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O
The molecule is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate base of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
SMILES: [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+]
The molecule is a metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has a role as a flame retardant, a mordant and an astringent. It is a metal sulfate, an aluminium salt and a potassium salt. It contains an aluminium(3+).
SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O
The molecule is an anthocyanidin glycoside that is the cinnamate ester obtained by the formal condensation of 6''-hydroxy group of pelargonidin 3-O-beta-D-glucoside with trans-4-coumaric acid. It has a role as a plant metabolite. It is an anthocyanidin glycoside, a monosaccharide derivative and a cinnamate ester. It derives from a trans-4-coumaric acid and a pelargonidin 3-O-beta-D-glucoside.
SMILES: CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=[NH+]C3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-]
The molecule is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.
SMILES: C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O
The molecule is a gibberellin ester that is the methyl ester of gibberellin A1. It is a gibberellin ester, a lactone, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a gibberellin A1.
SMILES: CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O
The molecule is a nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of a thiosultap(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. It derives from a hexadecanoic acid and a propionic acid.
SMILES: CC(C)C(=O)[O-]
The molecule is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It derives from a propionate. It is a conjugate base of an isobutyric 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]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
The molecule is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the glucose residue at the reducing end is beta. It has a role as an antigen and an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
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 S configuration. It is a conjugate acid of a (3S)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-L-aspartic acid.
SMILES: C/C(=C\\C(=C/C1=CC=CC=C1)\\C)/C=C/C2=CC(=CC(=O)O2)OC
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5Z stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
SMILES: [C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)[O-])O)O)O
The molecule is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,4-lactone.
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]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)CO)CO)O)CO)O)O
The molecule is a branched amino hexasaccharide comprising a linear tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the reducing-end N-acetyl-beta-D-glucosamine residue is also linked (1->3) an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl disaccharide unit. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(NC3=CC=C(C=C3)S(=O)(=O)NC4=NN=C(C=C4)OC)S(=O)(=O)O
The molecule is a sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is a sulfonamide, an aromatic ether, a member of pyridazines, an amino sulfonic acid and a pyrazolone.
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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
The molecule is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a dTDP-beta-L-rhamnose.
SMILES: CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]
The molecule is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.
SMILES: C[C@H](CCCCCCCCCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
SMILES: C[C@H]1C[NH2+]CCCN1S(=O)(=O)C2=CC=CC3=C2C(=C[NH+]=C3)C
The molecule is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C
The molecule is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It derives from an oleandomycin.
SMILES: C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N\\O)/C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N
The molecule is a nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. It is a dicarboxylic acid, a non-proteinogenic L-alpha-amino acid, a member of phenols, an aromatic ether and a nocardicin. It derives from a L-homoserine and a D-4-hydroxyphenylglycine. It is a tautomer of an isonocardicin A zwitterion.
SMILES: C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N
The molecule is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial.
SMILES: CCCCC[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])O
The molecule is a 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity and a 13-HODE(1-). It is a conjugate base of a 13(R)-HODE. It is an enantiomer of a 13(S)-HODE(1-).
SMILES: C[C@@H]1[C@@H](C[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)O)O)CO)O)O)O
The molecule is a branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has a role as an epitope.
SMILES: CCCCC1=C(N=C(NC1=O)NCC)C
The molecule is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O
The molecule is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylrhamnose derivative.
SMILES: CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C.Cl
The molecule is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O
The molecule is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the galactopyranose ring has been converted into the corresponding beta-L-fucopyranosyl derivative. It derives from a beta-L-Fucp-(1->4)-D-Galp and an alpha-D-Glcp-(1->3)-D-Galp.
SMILES: C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)O)O)O
The molecule is a triterpenoid saponin that is the beta-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin J.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N
The molecule is a diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. It has a role as a vasoconstrictor agent. It is a conjugate acid of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-).
SMILES: CC(=O)CCC1=CC(=C(C=C1)O)OC
The molecule is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has a role as an antioxidant, an anti-inflammatory agent, a radiation protective agent, an antiemetic, a flavouring agent and a fragrance. It is a member of phenols, a ketone and a monomethoxybenzene.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCC(=O)O)O
The molecule is a hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate.
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@@H]8CCC(=O)N8
The molecule is one of the primary forms of gastrin that is a 17-membered peptide consisting of Glp, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe-NH2 residues joined in sequence. It has a role as an antineoplastic agent.
SMILES: C=CC1=CC=C(C=C1)OS(=O)(=O)[O-]
The molecule is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-vinylphenol sulfate.
SMILES: CC(=CCCC(=O)CC(=O)O)C
The molecule is a monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position. It is a 3-oxo monocarboxylic acid, a branched-chain fatty acid, an oxo fatty acid, a medium-chain fatty acid and a monounsaturated fatty acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylglycerol 42:0 and a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol). It derives from an icosanoic acid and a docosanoic acid.
SMILES: C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)N=[N+]=[N-])O)O)C(=O)O
The molecule is the carbohydrate acid derivative that is the allyl glycoside of 7-azido-7-deoxy-7-epi-Kdo. It is a carbohydrate acid derivative, a glycoside and an azide. It derives from a 7-epi-Kdo. It is a conjugate acid of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate.
SMILES: CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NCC4=CC=CC=C4)O
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.
SMILES: C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)O
The molecule is a sesquiterpenoid, a methyl ester, a tertiary alcohol, a secondary alcohol, a diol and an enoate ester.
SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)CCCCCN
The molecule is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. It is an aminoquinoline, a monocarboxylic acid amide, a nitrile, an organofluorine compound and an organochlorine compound. It derives from a pelitinib.
SMILES: CC=CC1=CC(=C(C=C1)OS(=O)(=O)O)OC
The molecule is a phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from an isoeugenol. It is a conjugate acid of an isoeugenol sulfate(1-).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O
The molecule is a cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a quaternary ammonium ion and a member of phosphocholines. It derives from a sphingosine. It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosine-1-phosphocholine(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=C[C@H](C4[C@@]3(CC[C@@H](C4)O)C)O)C
The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid and an ergostanoid.
SMILES: CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl
The molecule is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has a role as a leprostatic drug, a non-steroidal anti-inflammatory drug and a dye. It is a member of phenazines and a member of monochlorobenzenes.
SMILES: C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](C(O2)O)O)O)C(=O)O
The molecule is a monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. It is a monosaccharide derivative and a monocarboxylic acid. It derives from a D-galactopyranose.
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is a 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-hydroxytetracosanoyl-CoA.
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)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)(C)C(=O)O
The molecule is a beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has a role as a sweetening agent, a plant metabolite and an antitubercular agent. It is a beta-D-glucoside, an ent-kaurane diterpenoid, a monocarboxylic acid, a bridged compound, a diterpene glycoside and a tetracyclic diterpenoid. It derives from a steviolmonoside. It is a conjugate acid of a steviolbioside(1-).
SMILES: CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
The molecule is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.
SMILES: CC1=C(C=CC(=C1)N2CCN(CC2)C)NC3=NC=C4CC(C5=C(C4=N3)N(N=C5C(=O)NC)C)(C)C
The molecule is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is an organic heterotricyclic compound, a N-methylpiperazine, an aminotoluene, a secondary carboxamide, a secondary amino compound and a tertiary amino compound.
SMILES: CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C
The molecule is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It derives from a valdecoxib.
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
The molecule is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.
SMILES: C[As](=O)(C)[O-].[Na+]
The molecule is the organic sodium salt of dimethylarsinate. It has a role as a buffer and a herbicide. It contains a dimethylarsinate.
SMILES: CC1=NC[C@@H]([C@H](N1)C(=O)[O-])O
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is a conjugate base of a 5-hydroxyectoine.
SMILES: CCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-decanoylcarnitine and a saturated fatty acyl-L-carnitine.