blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
Description: 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 alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
Molecule SMILES: O=C1c2ccccc2[C@H](O)C[C@@H]1[C@H]1C[C@@H](O)c2ccccc2C1=O
Description: The molecule is a ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a ring assembly, a secondary alcohol and a cyclic ketone.
Molecule SMILES: CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
Description: The molecule is a diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has a role as a plant metabolite. It derives from a hydride of an abietane.
Molecule SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
Description: The molecule is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.
Molecule SMILES: COc1ccc2c(c1OC)O[C@H](c1cc(OC)c(OC)c(OC)c1O)CC2
Description: The molecule is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
Molecule SMILES: [O]C1=C([O-])[C@@H]([C@@H](O)CO)OC1=O
Description: The molecule is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
Description: The molecule is a prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has a role as a platelet aggregation inhibitor and a metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).
Molecule SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)O
Description: The molecule is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.
Molecule SMILES: O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1
Description: The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
Molecule SMILES: CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O
Description: The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.
Molecule SMILES: O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CO
Description: The molecule is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribitol 5-phosphate.
Molecule SMILES: NC(CCOP(=O)(O)O)C(=O)O
Description: The molecule is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.
Molecule SMILES: CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1
Description: The molecule is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.
Molecule SMILES: COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1
Description: The molecule is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.
Molecule SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1
Description: The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
Molecule SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O
Description: The molecule is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
Molecule SMILES: CC1(CCCC(=O)[O-])C(=CC=Cc2cc(-c3ccccc3)[o+]c3cc4c(cc23)C(CS(=O)(=O)O)=CC(C)(C)N4CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]
Description: The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
Description: The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
Molecule SMILES: CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Description: The molecule is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.
Molecule SMILES: CC(C)=CCc1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
Description: The molecule is a 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a polyphenol and an olefinic compound. It derives from a daidzein.
Molecule SMILES: C[C@@]12C[C@]1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O
Description: The molecule is an azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the control of various diseases. It has a role as an antifungal agrochemical. It is an azabicycloalkane and a dichlorophenyl dicarboximide fungicide.
Molecule SMILES: N=C(O)CC[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(=O)O
Description: The molecule is a dpeptide obtained by formal condensation of the carboxy group of L-pyroglutamine with the amino group of L-glutamine It has a role as a human metabolite. It is a conjugate acid of a pyroglutamylglutaminate.
Molecule SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It derives from a (S)-2-trans-abscisic acid.
Molecule SMILES: Nc1ncnc2[nH]c(O)nc12
Description: The molecule is a oxopurine that is adenine bearing a single oxo substituent at position 8. It has a role as a human metabolite. It is a member of 6-aminopurines, an oxopurine and a nucleobase analogue. It derives from an adenine. It is a tautomer of an 8-hydroxyadenine.
Molecule SMILES: NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
Description: The molecule is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Description: The molecule is an amino tetrasaccharide comprising galactose at the reducing end with a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl group attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
Molecule SMILES: N[C@@H](CCC(=O)[O-])C(O)=Nc1ccc2ccccc2c1
Description: The molecule is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
Description: The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=NCCO
Description: The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.
Molecule SMILES: CC(C)=CC(O)=NCC(=O)O
Description: The molecule is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It derives from a 3-methylbut-2-enoic acid and a glycine.
Molecule SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
Description: The molecule is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
Molecule SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
Description: The molecule is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
Molecule SMILES: CC(=O)C(C)(O)C(=O)[O-]
Description: The molecule is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.
Molecule SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3
Description: The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.
Molecule SMILES: N.N.N.N.N.N.NCCCCCCN.NCCCCCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cl-].[Cl-].[Pt+2].[Pt+2].[Pt+2]
Description: The molecule is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).
Molecule SMILES: C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
Description: The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
Molecule SMILES: O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO
Description: The molecule is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.
Molecule SMILES: N[C@@H](CCC([O-])=N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O
Description: The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O
Description: The molecule is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
Molecule SMILES: CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
Description: The molecule is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.
Molecule SMILES: [NH3+][C@@H](Cc1ccccc1)C(=O)O
Description: The molecule is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.
Molecule SMILES: CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Description: The molecule is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](O)CO
Description: The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.
Molecule SMILES: CC[C@@H](C)[C@@H](N)C(=O)[O-]
Description: The molecule is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.
Molecule SMILES: ClCCCl
Description: The molecule is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.
Molecule SMILES: N[C@@H](CCC(O)=NNc1ccc(CO)cc1)C(=O)O
Description: The molecule is a carbohydrazide, a L-glutamic acid derivative, a member of benzyl alcohols and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an agaritine zwitterion.
Molecule SMILES: C=CC/C=C\C/C=C\CCCCCCCC1=C([O-])C(=O)C=C(OC)C1=O
Description: The molecule is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is a conjugate base of a sorgoleone.
Molecule SMILES: CC(C)CCC(=O)O
Description: The molecule is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.
Molecule SMILES: CC([O-])=NS(=O)(=O)c1ccc(N)cc1.O.[Na+]
Description: The molecule is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.
Molecule SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32
Description: The molecule is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.
Molecule SMILES: CCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Description: The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
Molecule SMILES: CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
Description: The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.
Molecule SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2
Description: The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a histamine antagonist. It is a chromenol, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
Molecule SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OC56C[C@H](O)[C@@H](N=C5O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O.[Na+]
Description: The molecule is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a glycoside, a neoglycolipid and an oligosaccharide sulfate. It contains a delta-lactam ring.
Molecule SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Description: The molecule is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It derives from a perfluorooctane and an octanoic acid.
Molecule SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
Description: The molecule is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has a role as a metabolite. It is an octadecadienoic acid and an omega-6 fatty acid.
Molecule SMILES: O=C(O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1CC(=O)O)C2
Description: The molecule is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).
Molecule SMILES: CCC(C)CCCCCCCCCCC(=O)C1=C(O)C(C)N(C)C1=O
Description: The molecule is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
Molecule SMILES: CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1=O
Description: The molecule is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)CO
Description: The molecule is a 1-acyl-sn-glycero-3-phosphoglycero(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.