blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](N=C(C)O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]4O)O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
Description: The molecule is a branched amino pentasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
Molecule SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O1
Description: The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dATP), arising from deprotonation of the four triphosphate OH groups; 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 a dATP(3-).
Molecule SMILES: CCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-trans-enoyl CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-2-undecenoyl-CoA.
Molecule SMILES: N/C(=C\c1ccc(O)cc1)C(=O)O
Description: The molecule is a 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine. It is a member of phenols, an enamine and a 2,3-dehydroamino acid.
Molecule SMILES: O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.[Ca+2]
Description: The molecule is an organic calcium salt having [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate as the counterion. It has a role as an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a lonazolac(1-).
Molecule SMILES: Cc1cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2cn1
Description: The molecule is a pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is a pyridochromene, a monocarboxylic acid, a member of catechols and a cyclic ketone.
Molecule SMILES: O=S(=O)([O-])CCN1CCN(CCS(=O)(=O)O)CC1.[Na+]
Description: The molecule is an organic salt that is the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.
Molecule SMILES: CCO[C@@H]1O[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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
Description: The molecule is a glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is a glycoside and a trisaccharide derivative.
Molecule SMILES: O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(c1ccc(C(O)=Nc3ccc(Br)cc3)cc1)C2=O
Description: The molecule is a member of the class of isoindoles that is 1H-isoindole-1,3(2H)-dione substituted at position 5 by a 4-bromoanilinocarbonyl group and at position 2 by a 4-[(4-bromophenyl)carbamoyl]phenyl group. It is a member of isoindoles, a member of benzamides and an organobromine compound.
Molecule SMILES: COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl
Description: The molecule is a hydrochloride resulting from the reaction of equimolar amounts of (R)-donepezil and hydrogen chloride. It contains a (R)-donepezil(1+).
Molecule SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
Description: The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 15-position. It is the initial metabolite of prostaglandin F1alpha via 15-hydroxyprostaglandin dehydrogenase. It has a role as a metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).
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](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactosyl residues, linked (2->3), (1->4) and (1->3), to the N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
Molecule SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
Description: The molecule is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid, an organic heteropentacyclic compound and a C19-gibberellin. It is a conjugate acid of a gibberellin A3(1-).
Molecule SMILES: [Br-].[Li+]
Description: The molecule is a lithium salt in which the counterion is bromide. The anhydrous salt forms cubic crystals similar to common salt. It is a bromide salt and a lithium salt.
Molecule SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OP(=O)(O)OCCN)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O
Description: The molecule is a lipid A derivative, comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues with the terminal KDO carrying a (2-aminoethyl)phosphoryl group at position 7. It derives from a lipid IVA. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-).
Molecule SMILES: COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(/C=C/CO)cc2OC)ccc1O
Description: The molecule is a member of the class of propane-1,3-diols that is propane-1,3-diol substituted at position 1 by a 4-hydroxy-3-methoxyphenyl and at position 2 by a 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy group (the 1R,2R stereoisomer). It is isolated from the whole plant of Lepisorus contortus. It has a role as a metabolite. It is a member of propane-1,3-diols, a phenylpropanoid, a guaiacyl lignin and a member of guaiacols. It derives from a glycerol.
Molecule SMILES: CC(C)C[C@H](N=C(O)[C@H]1O[C@@H]1C(=O)O)C(O)=NCCCCNC(=N)N
Description: The molecule is an epoxy monocarboxylic acid, a dicarboxylic acid monoamide, a member of guanidines and a L-leucine derivative. It has a role as a protease inhibitor, an antimalarial and an antiparasitic agent.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O
Description: The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.
Molecule SMILES: C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)O
Description: The molecule is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is an indol-3-yl carboxylic acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of an indolmycenate.
Molecule SMILES: C/C(=C\CC/C(C)=C/C=O)CO
Description: The molecule is a monoterpenoid that is geranial bearing a hydroxy substituent at position 8. It is a monoterpenoid, an enal and a member of prenols.
Molecule SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
Description: The molecule is an alpha,omega-dicarboxylic acid that is docosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a metabolite. It is a conjugate acid of a docosanedioate(2-). It derives from a hydride of a docosane.
Molecule SMILES: CC(O)/C=C\C/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCCCC(=O)O
Description: The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14S and 21. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1
Description: The molecule is a hydroxybenzoyl-CoA that is the S-(4-hydroxybenzoyl) derivative of coenzyme A. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).
Molecule SMILES: O=C1OC2(c3ccccc31)c1cc([N+](=O)[O-])c([O-])c(Br)c1Oc1c2cc([N+](=O)[O-])c([O-])c1Br
Description: The molecule is a phenolate anion which is a dianion obtained by the deprotonation of both the phenolic OH groups of eosin b diphenol. It is a conjugate base of an eosin b diphenol.
Molecule SMILES: CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\CCCCCCCCCCC
Description: The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a petroselinic acid.
Molecule SMILES: CC(C)(S)[C@@H](N=Cc1nc(Cc2ccccc2)oc1O)C(=O)O
Description: The molecule is a penicillenic acid having a benzyl substituent at the 2-position on the oxazolone ring. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.
Molecule SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1
Description: The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as a fundamental metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).
Molecule SMILES: N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(=O)O
Description: The molecule is an alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3. It has a role as a bacterial metabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and an antimetabolite. It is an alicyclic ketone, an epoxide, a L-alanine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an anticapsin zwitterion.
Molecule SMILES: COc1cc(-c2cc(=O)c3c(O)cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O
Description: The molecule is a glycosyloxyflavone that is tricin attached to a D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a dimethoxyflavone, a dihydroxyflavone, a monosaccharide derivative and a D-glucoside. It derives from a 3',5'-di-O-methyltricetin.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
Description: The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from an erucic acid.
Molecule SMILES: O=C(O)[C@H](CCO)NCC[C@H](NCC[C@H](O)C(=O)O)C(=O)O
Description: The molecule is an avenic acid A. It has a role as a phytosiderophore. It is an enantiomer of a (R,R,R)-avenic acid A.
Molecule SMILES: Cc1cn(CCO)c2nc(=O)nc(O)c-2n1
Description: The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It derives from a lumazine.
Molecule SMILES: COc1cc(/C=C/CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It derives from a coniferol.
Molecule SMILES: COc1cc(/C(C)=C/CO)oc(=O)c1C
Description: The molecule is a member of the class of nectriapyrones that is nectriapyrone that carries a hydroxy group at position 4. It is a fungal metabolite isolated from Diaporthe gulyae. It has a role as a fungal metabolite. It derives from a nectriapyrone.
Molecule SMILES: C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
Description: The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has a role as an antineoplastic agent, a plant metabolite and an antibacterial agent. It is a labdane diterpenoid and a tertiary alcohol.
Molecule SMILES: CSCCC(=O)[O-]
Description: The molecule is a thia fatty acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-(methylthio)propionic acid.
Molecule SMILES: Cc1[nH]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1
Description: The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is a conjugate base of a lissamine fast yellow (acid form).
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
Description: The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
Molecule SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Description: The molecule is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.
Molecule SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
Molecule SMILES: O=C(O)/C([O-])=C\C=C/C(=O)c1ccccc1[O-]
Description: The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
Molecule SMILES: C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.
Molecule SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO
Description: The molecule is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.
Molecule SMILES: O=C(O)[C@H](O)[C@@H](O)CO
Description: The molecule is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.
Molecule SMILES: OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
Description: The molecule is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.
Molecule SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C(=O)[O-])[C@@H]1CC3
Description: The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.
Molecule SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])O)O2)c(=O)nc1[O-]
Description: The molecule is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3
Molecule SMILES: O=c1c(CO)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
Description: The molecule is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
Molecule SMILES: c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
Description: The molecule is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.
Molecule SMILES: CCOCN(C(=O)C(=O)O)c1c(C)cccc1CC
Description: The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.
Molecule SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Description: The molecule is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
Molecule SMILES: CC(O)C(C)O
Description: The molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Description: The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
Molecule SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
Description: The molecule is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).
Molecule SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24
Description: The molecule is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.
Molecule SMILES: CCCCCC(=O)OC
Description: The molecule is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.
Molecule SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
Description: The molecule is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.