jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=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#17. It derives from an oscr#17. It is a conjugate acid of an oscr#17-CoA(4-).
SMILES: CC(CCCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial metabolite. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a 13-hydroxytetradecanoate.
SMILES: CC1(C(NC(=O)C1=N)CC2=CC=C(C=C2)O)C
The molecule is a member of the class of pyrrolidin-2-ones that is 3-iminopyrrolidin-2-one which is substituted by two methyl groups at position 4 and by a 4-hydroxybenzyl group at position 5. It is a member of phenols and a member of pyrrolidin-2-ones.
SMILES: CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
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 an alpha-D-Galp-(1->3)-D-Manp in which the mannopyranose moiety has beta- configuration at the anomeric centre. It has a role as an epitope.
SMILES: C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@H]2CC4=C3NC5=CC=CC=C45)CO
The molecule is an indole alkaloid that is sarpagan bearing a hydroxy group at position 17. It is an indole alkaloid, a primary alcohol and a tertiary amino compound. It derives from a sarpagan.
SMILES: C1=CC=C2C(=C1)C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]
The molecule is a naphthol in which the hydroxy substituent is at C-1 with nitro groups at C-2 and -4. It has a role as a histological dye. It is a C-nitro compound and a member of naphthols.
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1CCC(=C)C=C)(CCCC2(C)C)C
The molecule is a diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
SMILES: C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CO
The molecule is an organophosphate oxoanion that is the trianion of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of a (2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate.
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
The molecule is a pyridinium-substituted semi-synthetic, broad-spectrum, cephalosporin antibiotic. It has a role as an antibacterial drug. It is a cephalosporin, a primary carboxamide and an organosulfonic acid.
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@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O
The molecule is a GDP-L-fucose in which the anomeric oxygen is on the same side of the fucose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-fucose(2-).
SMILES: C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O
The molecule is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate 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 an alpha-D-ribose 1-phosphate.
SMILES: CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O
The molecule is a member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has a role as an animal metabolite. It is a member of pteridines and a secondary alpha-hydroxy ketone. It derives from a rac-lactic acid.
SMILES: CCCCCCCCC1=C(C1)CCCCCCC(=O)O
The molecule is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid.
SMILES: C[C@H](CC(=O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
The molecule is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C
The molecule is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It derives from a withanolide D.
SMILES: CC[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-alpha-aminobutyric acid.
SMILES: CCC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=CC=CC=C3O
The molecule is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene.
SMILES: CCC(C(=O)O)NC(=O)CCC(C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of a gamma-Glu-Abu(1-).
SMILES: CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C
The molecule is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical.
SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a dipeptide formed from L-alanyl and L-aspartic acid residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Asp(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.
SMILES: C(COCC(CO)[NH3+])[C@@H](C(=O)[O-])[NH3+]
The molecule is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
SMILES: CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC1=C(N(C2=NC(=NC(=O)C2=N1)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O)C
The molecule is the anion formed from 6,7-dimethyl-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a 6,7-dimethyl-8-(1-D-ribityl)lumazine.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O
The molecule is a single-stranded DNA oligonucleotide comprised of five deoxyadenosine, five deoxycytidine, five thymidine and four deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCAGAATTCTGGTACCA.
SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
The molecule is a monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. It has a role as a xenobiotic, an environmental contaminant and a phenoxy herbicide. It is an aromatic ether, a member of monochlorobenzenes and a monocarboxylic acid.
SMILES: C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)C=C
The molecule is a tetracyclic indole alkaloid that is produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound and a fischerindole alkaloid.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It derives from a linoleic acid.
SMILES: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
The molecule is a 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a 3alpha-hydroxy steroid, a quaternary ammonium ion, an acetate ester, a member of morpholines and a tertiary amino compound. It derives from a hydride of a 5alpha-androstane.
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxoicosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxoicosenoyl-CoA(4-).
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)O)O
The molecule is a branched amino tetrasaccharide consisting of the linear sequence beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the galactose via an alpha-(2->3) linkage. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O
The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
The molecule is a myo-inositol bisphosphate. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4-biphosphate(4-).
SMILES: CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CC=C3F
The molecule is a member of the class of indoles that is 2-methyltryptamine in which a hydrogen attached to the primary amino group has been replaced by a 2-fluorobenzoyl group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a member of indoles, an organofluorine compound and a member of benzamides.
SMILES: 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 tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O
The molecule is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
SMILES: CC(C)C1=CCC(=C)CC1
The molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source.
SMILES: C([C@@H](C(=O)O)N)NC(=O)C(=O)O
The molecule is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It derives from a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-).
SMILES: CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)/C=C/C(=O)O)CCC(=O)O.[Fe]
The molecule is a ferroheme having four carboxy groups and oxo groups on two of the pyrrole rings. It is a ferroheme, a metallochlorin, a diketone and a tetracarboxylic acid. It is a conjugate acid of a ferroheme d1(4-).
SMILES: C1=CC=NC(=C1)CCl
The molecule is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCOS(=O)(=O)O
The molecule is a sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative.
SMILES: CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F.Cl
The molecule is a hydrochloride obtained by combining ZM 323881 with one molar equivalent of hydrochloric acid. It has a role as a vascular endothelial growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a ZM 323881(1+).
SMILES: CC[C@@H](CC(=O)[O-])O
The molecule is a 3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (S)-3-hydroxypentanoic acid. The major species at pH 7.3. It is a short-chain fatty acid anion and a 3-hydroxy fatty acid anion. It is a conjugate base of a (S)-3-hydroxypentanoic acid. It is an enantiomer of a (R)-3-hydroxypentanoate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol. It is a member of undecaprenols and a long-chain primary fatty alcohol.
SMILES: CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+]
The molecule is an organic sodium salt resulting from the formal reaction of the sulfonamide amino group of flucarbazone with 1 mol eq. of sodium hydride. An acetolactate synthase inhibitor, it is used as a herbicide to control grass weeds in cereal crops. Not approved for use within the European Union. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It contains a flucarbazone(1-).
SMILES: C1=CC=C(C(=C1)C(=O)[O-])I
The molecule is an iodobenzoate with a single iodo substituent placed at the 2-position. It is an iodobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-iodobenzoic acid.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)C
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and oleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an oleic acid.
SMILES: CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C.Br
The molecule is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a DiHETE that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroxy substituents are placed at the 5S- and 15S-positions. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S),15(S)-DiHETE(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is dianion of UDP-N-acetyl-D-galactosamine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an UDP-N-acetyl-D-galactosamine.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C
The molecule is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).
SMILES: C(CCCCCC(=O)[O-])CCCCC(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of dodecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a dodecanedioic acid.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)[NH3+]
The molecule is a peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of beta-casochemotide-1. It is the major species at pH 7.3. It is a conjugate base of a beta-casochemotide-1.
SMILES: COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O
The molecule is a member of the class of piperidines that is donepezil in which the 5-methoxy group has been demethylated to the corresponding hydroxy derivative. It is metabolite of donepezil, a drug used in the treatment of dementia. It has a role as a drug metabolite. It is a member of piperidines, a cyclic ketone, an aromatic ether and a member of guaiacols.
SMILES: CCC1=C(C(OC2=C1C=C(C(=C2)O)CN3CCCC3)(C)C)C4=CC=C(C=C4)OC
The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7, a 1-pyrrolidinylmethyl group at position 6 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene, a member of phenols and a member of pyrrolidines.
SMILES: CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-).
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CC4=CC=CC=C4)CC(=O)O)O
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzylsuccinic acid. It derives from a coenzyme A.
SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O
The molecule is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has a role as a metabolite.
SMILES: C1=CC(=C(C(=C1)[O-])C(=O)O)O
The molecule is a dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 2,6-dihydroxybenzoic acid.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C
The molecule is a 3beta-hydroxy steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of an androstane.
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O
The molecule is a monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis. It has a role as a non-steroidal anti-inflammatory drug. It is a member of biphenyls and a monocarboxylic acid. It contains a biphenyl-4-yl group. It derives from an acetic acid.
SMILES: CSCC[C@@H](C(=O)O)N
The molecule is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.
SMILES: C(=S)(S)S
The molecule is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.