jablonkagroup/chebi_20 huggingface dataset:
SMILES: [H+].C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.[Cl-]
The molecule is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O
The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UDP.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 28:0 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and palmitoyl respectively. It is a phosphatidylcholine 28:0, a dodecanoate ester and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine.
SMILES: CC(CCC(C)O)O
The molecule is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane.
SMILES: CC1=C2[C@@H](C[C@H]3[C@@H](C1)OC(=O)C3=C)[C@](C[C@@H]2OC(=O)C)(C)O
The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, an acetyloxy group at position 7 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, an organic heterotricyclic compound, a tertiary alcohol and a sesquiterpene lactone.
SMILES: C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)O
The molecule is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin D(5+).
SMILES: C(C(C(=O)O)Cl)C(=O)O
The molecule is a C4-dicarboxylic acid that is succinic acid substituted at position 2 by a chloro group. It is an alpha,omega-dicarboxylic acid, a C4-dicarboxylic acid and a chlorocarboxylic acid. It derives from a succinic acid.
SMILES: CCCC(=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 an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).
SMILES: CC1=CN=C(N1)C(=O)O
The molecule is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 2 respectively. It has a role as a metabolite.
SMILES: O.O.[Cl-].[Cl-].[Ba+2]
The molecule is a hydrate that is the dihydrate form of barium chloride. It has a role as a potassium channel blocker. It is a hydrate, a barium salt and an inorganic chloride. It contains a barium chloride.
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)O)O)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 3-(all-trans-polyprenyl)benzene-1,2-diol in which the substituent at position 3 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
SMILES: C1=CC=C(C=C1)C2=C(C(=C(C=C2)Cl)Cl)Cl
The molecule is a trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is a trichlorobiphenyl and a trichlorobenzene.
SMILES: C(=S)(N)N
The molecule is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has a role as a chromophore and an antioxidant. It is a member of ureas, a member of thioureas and a one-carbon compound. It derives from a carbonothioic O,O-acid and a urea.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C
The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as linoleoyl. It is a conjugate base of a 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol.
SMILES: CCCC/C=C/C=C/C=C\\CCCCC(=O)CCC(=O)O
The molecule is a trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. It is a 4-oxo monocarboxylic acid, an oxo fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a trienoic fatty acid. It derives from a (9Z,11E,13E)-octadeca-9,11,13-trienoic acid.
SMILES: CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-Delta(12)-prostaglandin J2.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O
The molecule is a linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has a role as an antigen and an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
SMILES: C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC
The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, a primary alcohol, an organic heterotetracyclic compound and an Aspidosperma alkaloid. It is a conjugate base of a 15alpha-stemmadenine(1+).
SMILES: CCCOC(=O)C1=CC=C(C=C1)O
The molecule is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antifungal agent and an antimicrobial agent. It is a benzoate ester, a member of phenols and a paraben. It derives from a propan-1-ol and a 4-hydroxybenzoic acid.
SMILES: C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O
The molecule is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has a role as a Brassica napus metabolite, a signalling molecule, a biomarker and a human metabolite. It is a 3',5'-cyclic purine nucleotide and a C-nitro compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-nitroguanosine 3',5'-cyclic monophosphate(1-).
SMILES: CC1=C2C=C(C=C(C2=CC=C1)C(=O)[O-])OC
The molecule is a naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methoxy-5-methyl-1-naphthoic acid.
SMILES: CCCCC(CC)COC(=O)C
The molecule is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has a role as a metabolite. It derives from a hexan-1-ol.
SMILES: C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C
The molecule is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+).
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O)O
The molecule is a trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate.
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C
The molecule is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent.
SMILES: CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron.
SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
The molecule is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin.
SMILES: C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
The molecule is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)O)O
The molecule is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-).
SMILES: CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)O
The molecule is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic.
SMILES: CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O
The molecule is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
The molecule is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose.
SMILES: CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C
The molecule is a quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an aromatic ether and an olefinic compound.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-).
SMILES: C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)CCO
The molecule is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4.
SMILES: C1C=C[C@@H]([C@H](C1=O)[NH3+])C(=O)[O-]
The molecule is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
SMILES: CCCCCCCCCCCCC/C=C/C=O
The molecule is a hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is a trans-2,3-unsaturated fatty aldehyde, a n-alk-2-enal and a hexadecenal.
SMILES: CCCCCCCCC/C=C/C=O
The molecule is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.
SMILES: CC1=C(C(=C(C(=C1C(=O)O)O)C)[O-])C
The molecule is a dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,5-dimethylorsellinic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-D-glucosamine.
SMILES: CC1([C@@H]2C[C@H]1C(=O)C[C@@H]2CO)C
The molecule is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 42:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (15Z)-tetracosenoyl respectively. It derives from a gamma-linolenic acid and a (15Z)-tetracosenoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)OC3=CC=C(C=C3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
The molecule is a D-arginine derivative, a N-acyl-D-amino acid, a heteroarenecarboxylate ester, a member of indoles and a member of guanidines. It has a role as a metabolite.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
The molecule is an amino pentasaccharide antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen.
SMILES: C([C@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)O
The molecule is an L-talopyranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is an enantiomer of a beta-D-talopyranose.
SMILES: CC1=CC=CC=C1N=C=O
The molecule is an isocyanate comprising a benzene core with isocyanato- and methyl substituents ortho to each other. It has a role as a hapten. It is a member of isocyanates and a member of toluenes.
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
The molecule is a triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hederagenin.
SMILES: CN(C)C(=O)[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1NC(=O)CCCC(=O)O.[Fe]
The molecule is a ferrocene complex in which one of the cyclopentadienyl rings is substituted with a dimethylcarbamoyl group while the other carries a 4-carboxybutanamido group.
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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. It derives from an oscr#32. It is a conjugate acid of an oscr#32-CoA(4-).
SMILES: C/C(=C\\C(=O)N(C)C)/OP(=O)(OC)OC
The molecule is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical.
SMILES: C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
The molecule is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.
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-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.
SMILES: CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2C(C(C2=O)CCCN=C(N)N)C(=O)O
The molecule is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.
SMILES: C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)OC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F
The molecule is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls.
SMILES: CCCCCCCCCCCCCCCCC(C(=O)[O-])O
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid.
SMILES: C1=CC(=C(C=C1O)C=O)O
The molecule is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.