introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has a role as a plant metabolite.
IUPAC name: 1-(propyldisulfanyl)propane
SMILES: CCCSSCCC
SELFIES: [C][C][C][S][S][C][C][C]
InChI: InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
Topological polar surface area: 50.6
XLogP: 2.7
The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.
IUPAC name: 7-methyliminophenothiazin-10-ium-3-amine
SMILES: CN=c1ccc2nc3ccc([NH3+])cc3sc-2c1
SELFIES: [C][N][=C][C][=C][C][=N][C][=C][C][=C][Branch1][C][NH3+1][C][=C][Ring1][#Branch1][S][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1
Topological polar surface area: 77.6
XLogP: 1.5
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenoxyanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.
IUPAC name: 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
SMILES: COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
SELFIES: [C][O][C][=C][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C]
InChI: InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
Topological polar surface area: 65.5
XLogP: 4.9
The molecule is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.
IUPAC name: 5-methylbenzene-1,3-diol
SMILES: Cc1cc(O)cc(O)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Topological polar surface area: 40.5
XLogP: 1.6
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-phenylalanine. It is an acetamide and a dipeptide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22N2O4S/c1-11(19)17-13(8-9-23-2)15(20)18-14(16(21)22)10-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1
Topological polar surface area: 121.0
XLogP: 0.4
The molecule is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 4-cyanophenol.
IUPAC name: 4-dimethoxyphosphinothioyloxybenzonitrile
SMILES: COP(=S)(OC)Oc1ccc(C#N)cc1
SELFIES: [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
Topological polar surface area: 83.6
XLogP: 2.7
The molecule is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.
IUPAC name: 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILES: ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
SELFIES: [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl]
InChI: InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
Topological polar surface area: 0.0
XLogP: 4.3
The molecule is a chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has a role as a Wnt signalling inhibitor, an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a chloropyridine, a member of pyrazoles and an azaspiro compound.
IUPAC name: 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCN=C4O)CC3)cc2)cn1
SELFIES: [C][N][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][C][C][N][=C][Ring1][Branch1][O][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N]
InChI: InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
Topological polar surface area: 63.0
XLogP: 2.9
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-altrose; major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-altrose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.9
The molecule is a branched amino tetrasaccharide consisting of a linear sequence of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-galactosamine residues linked (2->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (2->6) another alpha-neuraminyl residue. It has a role as an epitope. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][#Branch1][Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][O][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][=N][O]
InChI: InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1
Topological polar surface area: 490.0
XLogP: -9.7
The molecule is the inorganic nitrate salt of sodium. It has a role as a fertilizer. It is an inorganic sodium salt and an inorganic nitrate salt.
IUPAC name: sodium;nitrate
SMILES: O=[N+]([O-])[O-].[Na+]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[Na+1]
InChI: InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1
Topological polar surface area: 62.9
The molecule is a bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position. It derives from a dodecanoic acid.
IUPAC name: 12-bromododecanoic acid
SMILES: O=C(O)CCCCCCCCCCCBr
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Br]
InChI: InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
Topological polar surface area: 37.3
XLogP: 5.0
The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of cobalt-sirohydrochlorin; major species at pH 7.3. It is a conjugate base of a cobalt-sirohydrochlorin.
IUPAC name: cobalt;3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])c2cc3nc(cc4[n-]c(cc5[n-]c(cc(n2)[C@H]1CCC(=O)[O-])c(CC(=O)[O-])c5CCC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-].[Co]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][N-1][C][Branch2][Ring2][=C][C][=C][N-1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O-1].[Co]
InChI: InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/p-10/t23-,24-,41+,42+;/m1./s1
Topological polar surface area: 348.0
The molecule is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate base of a threo-3-methyl-L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(2-).
IUPAC name: (2S,3S)-2-azaniumyl-3-methylbutanedioate
SMILES: C[C@H](C(=O)[O-])[C@H](N)C(=O)O
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1
Topological polar surface area: 108.0
XLogP: -2.0
The molecule is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an omega-hydroxy fatty acid anion and an octadecanoid anion. It derives from a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid.
IUPAC name: (Z)-11-[3-(5-hydroxypentyl)oxiran-2-yl]undec-9-enoate
SMILES: O=C([O-])CCCCCCC/C=C\CC1OC1CCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][C][C][C][C][O]
InChI: InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/p-1/b8-5-
Topological polar surface area: 72.9
XLogP: 4.6
The molecule is zwitterionic form of 3-chloro-L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a 3-chloro-L-alanine.
IUPAC name: (2R)-2-azaniumyl-3-chloropropanoate
SMILES: N[C@@H](CCl)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1
Topological polar surface area: 67.8
XLogP: -2.1
The molecule is a member of the class of benzophenones in which one phenyl group is substituted at positions 2 and 6 by hydroxy groups while the other is substituted at positions 2, 4, and 6 by hydroxy, methyl, and carboxy groups, respectively. First obtained from the fungal strain Monodictys putredinis, isolated from the inner tissue of a marine green alga, it was subsequently obtained from the fungus Aspergillus nidulans. It has a role as a metabolite. It is a member of benzophenones, a member of resorcinols, a monocarboxylic acid and a member of benzoic acids.
IUPAC name: 2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid
SMILES: Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)
Topological polar surface area: 115.0
XLogP: 2.6
The molecule is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.
IUPAC name: 4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine;dihydrochloride
SMILES: Cl.Cl.Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1
SELFIES: [Cl].[Cl].[N][C][=C][C][=C][Branch2][Ring1][O][N][=N][C][=C][C][=C][C][Branch1][#C][N][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][S][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H
Topological polar surface area: 154.0
The molecule is a triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. It is a triterpenoid saponin and a disaccharide derivative. It derives from a cycloastragenol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@][Branch1][C][C][Branch2][#Branch1][#Branch1][C@H1][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][O][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][C@@][Ring2][Ring1][=N][C][C@@][Ring2][Ring2][Ring1][Ring1][Ring1][C][C][C@][Ring2][Ring2][N][Ring2][Ring2][Branch2][C][O][Ring2][Branch1][Ring1]
InChI: InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
Topological polar surface area: 228.0
XLogP: 1.3
The molecule is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).
IUPAC name: 1-(2-benzhydryloxyethyl)-4-(3-phenylpropyl)piperazine;dihydrochloride
SMILES: Cl.Cl.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
SELFIES: [Cl].[Cl].[C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C28H34N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-9,11-12,14-17,28H,10,13,18-24H2;2*1H
Topological polar surface area: 15.7
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 (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-21,24,27,30,33-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC[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
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 409.0
XLogP: 7.5
The molecule is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 5-formyl-2-hydroxyhepta-2,4-dienedioic acid.
IUPAC name: (E,3Z)-7-hydroxy-3-(oxidomethylidene)-6,7-dioxohept-4-enoate
SMILES: O=C([O-])CC(=C/[O-])/C=C/C(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][=Branch1][Ring1][=C][/O-1][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,9H,3H2,(H,11,12)(H,13,14)/p-2/b2-1+,5-4+
Topological polar surface area: 118.0
XLogP: 1.2
The molecule is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
IUPAC name: (5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
SMILES: CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
IUPAC name: (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
SMILES: O=C(/C=C/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1
SELFIES: [O][=C][Branch1][S][/C][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+
Topological polar surface area: 57.5
XLogP: 3.9
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester.
IUPAC name: methyl 3-[(1S,4R,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoate
SMILES: C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC1=C(C)[C@H](O)C[C@@H](C(=C)C)[C@]1(C)CCC(=O)OC
SELFIES: [C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C][=C][Branch1][C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C@][Ring1][O][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1
Topological polar surface area: 63.6
XLogP: 5.7
The molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.
IUPAC name: 2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILES: CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
SELFIES: [C][N][C][C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
Topological polar surface area: 16.1
XLogP: 3.6
The molecule is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.
IUPAC name: 2-(carboxymethylamino)acetic acid
SMILES: O=C(O)CNCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
Topological polar surface area: 86.6
XLogP: -3.3