introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of 1-benzothiophenes that is raloxifene in which the piperidin-1-yl group has been replaced by a pyrrolidin-1-yl group. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It is a member of 1-benzothiophenes, a member of phenols, an aromatic ketone and a N-alkylpyrrolidine.
IUPAC name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILES: O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
SELFIES: [O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][P][Ring1][#Branch1]
InChI: InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2
Topological polar surface area: 98.2
XLogP: 5.7
The molecule is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate.
IUPAC name: [(2S,3R)-2,3,5-trihydroxy-4-oxopentyl] phosphate
SMILES: O=C(CO)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1
Topological polar surface area: 150.0
XLogP: -3.9
The molecule is an angelica lactone and a butenolide. It derives from a but-2-en-4-olide. It is a tautomer of an alpha-angelica lactone.
IUPAC name: 2-methyl-2H-furan-5-one
SMILES: CC1C=CC(=O)O1
SELFIES: [C][C][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3
Topological polar surface area: 26.3
XLogP: 0.6
The molecule is a tetrapeptide composed of L-arginine, L-tryptophan, L-serine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-serine, a L-tryptophan and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: N=C(N)NCCC[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H38N8O7/c30-20(5-3-11-33-29(31)32)25(40)35-22(13-17-14-34-21-6-2-1-4-19(17)21)26(41)37-24(15-38)27(42)36-23(28(43)44)12-16-7-9-18(39)10-8-16/h1-2,4,6-10,14,20,22-24,34,38-39H,3,5,11-13,15,30H2,(H,35,40)(H,36,42)(H,37,41)(H,43,44)(H4,31,32,33)/t20-,22-,23-,24-/m0/s1
Topological polar surface area: 271.0
XLogP: -3.9
The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-heptadec-2-enoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.
IUPAC name: (E,16R)-16-hydroxyheptadec-2-enoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H32O3/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h13,15-16,18H,2-12,14H2,1H3,(H,19,20)/b15-13+/t16-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.8
The molecule is an icosanoid anion that is the conjugate base of 14(R),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a hydroperoxy fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It is a conjugate base of a 14(R),15(S)-DiHPETE.
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoate
SMILES: CCCCC[C@H](OO)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@H1][Branch1][Ring1][O][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1
Topological polar surface area: 99.0
XLogP: 4.9
The molecule is a member of the class of benzoates resuting from the deprotonation of the carboxy group of 3,6-dichloro-2-methoxybenzoic acid (dicamba). Major microspecies at pH 7.3 It derives from an O-methylsalicylate. It is a conjugate base of a dicamba.
IUPAC name: 3,6-dichloro-2-methoxybenzoate
SMILES: COc1c(Cl)ccc(Cl)c1C(=O)[O-]
SELFIES: [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1
Topological polar surface area: 49.4
XLogP: 2.9
The molecule is the pentanoate anion substituted at the alpha-carbon by a hydroxy group. The conjugate base of 2-hydroxypentanoic acid, it is the predominant species at physiological pH. It has a role as a metabolite. It is a conjugate base of a 2-hydroxypentanoic acid.
IUPAC name: 2-hydroxypentanoate
SMILES: CCCC(O)C(=O)[O-]
SELFIES: [C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1
Topological polar surface area: 60.4
XLogP: 1.1
The molecule is an N-acyl amino acid that is N-(2,6-dichlorobenzoyl)alanine in which one of the hydrogens at the beta position has been replaced by a N 6-(2,6-dimethoxyphenyl)-2-naphthyl group. It is a member of naphthalenes, a dichlorobenzene, a N-acyl-amino acid and a non-proteinogenic amino acid derivative. It contains a 2,6-dichlorobenzoyl group.
IUPAC name: 2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]propanoic acid
SMILES: COc1cccc(OC)c1-c1ccc2cc(CC(N=C(O)c3c(Cl)cccc3Cl)C(=O)O)ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch2][Ring1][C][N][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)
Topological polar surface area: 84.9
XLogP: 6.9
The molecule is an indole alkaloid that is vobasan in which the bridgehead methyl group is substituted by a methoxycarbonyl group and an additional oxo substituent is present in the 3-position. It has a role as an antiviral agent. It is an indole alkaloid, a methyl ester, an organic heterotetracyclic compound, an aromatic ketone and a cyclic ketone. It derives from a hydride of a vobasan.
IUPAC name: methyl (1S,14R,15E,18S)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES: C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@@H]2C(=O)OC
SELFIES: [C][/C][=C][/C][N][Branch1][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][Ring1][C@@H1][Ring1][S][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1
Topological polar surface area: 62.4
XLogP: 2.4
The molecule is a ribulose phosphate that is D-ribulose attached to phosphate groups at positions 1 and 5. It is an intermediate in photosynthesis. It has a role as an Escherichia coli metabolite and a plant metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1,5-bisphosphate(4-).
IUPAC name: [(2R,3R)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
SMILES: O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1
Topological polar surface area: 191.0
XLogP: -4.8
The molecule is a peptide anion arising from deprotonation of the three carboxy groups and protonation of the primary amino group of D-gamma-glutamyl-D-glutamic acid. It is a conjugate base of a D-gamma-glutamyl-D-glutamic acid.
IUPAC name: (2R)-2-[[(4R)-4-azaniumyl-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: N[C@H](CCC([O-])=N[C@H](CCC(=O)[O-])C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m1/s1
Topological polar surface area: 177.0
XLogP: -2.3
The molecule is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor.
IUPAC name: [methyl-oxo-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
SMILES: C[C@H](c1ccc(C(F)(F)F)nc1)[S@](C)(=O)=NC#N
SELFIES: [C][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][S@][Branch1][C][C][=Branch1][C][=O][=N][C][#N]
InChI: InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m1/s1
Topological polar surface area: 74.5
XLogP: 2.2
The molecule is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-oxidophenyl)-7-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c([O-])cc(=O)cc-4oc3-c3ccc([O-])c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C@H1][Branch2][Ring2][Ring2][O][C][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,30-37H,7H2,(H,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
Topological polar surface area: 288.0
XLogP: -1.2
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of L-enduracididine. It is a conjugate acid of a L-enduracididine.
IUPAC name: (2S)-3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl]-2-azaniumylpropanoate
SMILES: N=C1NC[C@@H](C[C@H]([NH3+])C(=O)O)N1
SELFIES: [N][=C][N][C][C@@H1][Branch1][O][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][N][Ring1][O]
InChI: InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1
Topological polar surface area: 120.0
XLogP: -3.9
The molecule is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-).
IUPAC name: 2-aminopropanedioic acid
SMILES: NC(C(=O)O)C(=O)O
SELFIES: [N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
Topological polar surface area: 101.0
XLogP: -3.6
The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from an isobutyric acid, a tiglic acid and a trichagmalin C.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-9-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-12-(2-methylpropanoyloxy)-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(=O)C(C)C)[C@@]13O)[C@@H](OC(C)=O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][=N][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][=Branch2][=C][Ring1][#Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][=Branch1][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C38H48O13/c1-10-19(4)31(42)51-33-35(7)17-37(44)36(8,23(35)15-24(40)46-9)22-11-13-34(6)26(25(22)29(38(33,37)45)50-30(41)18(2)3)27(48-20(5)39)32(43)49-28(34)21-12-14-47-16-21/h10,12,14,16,18,22-23,27-29,33,44-45H,11,13,15,17H2,1-9H3/b19-10+/t22-,23-,27+,28-,29-,33-,34+,35-,36+,37+,38+/m0/s1
Topological polar surface area: 185.0
XLogP: 3.1
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-epi-valiolone 7-phosphate.
IUPAC name: [(1R,2S,3S,4R)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl phosphate
SMILES: O=C1C[C@@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1
Topological polar surface area: 170.0
XLogP: -4.8
The molecule is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-).
IUPAC name: [(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1
Topological polar surface area: 168.0
XLogP: -4.7
The molecule is the radioactive isotope of fluorine with relative atomic mass 18.000938. The longest-lived fluorine radionuclide with half-life of 109.77 min.
IUPAC name: fluorane
SMILES: [18FH]
SELFIES: [18FH1]
InChI: InChI=1S/FH/h1H/i1-1
Topological polar surface area: 0.0
XLogP: 0.6
The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.
IUPAC name: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILES: CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
Topological polar surface area: 35.9
XLogP: 3.0
The molecule is a glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a partially-defined glycan and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol, a D-Galp-(1->4)-D-GlcpNAc and a 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol.
IUPAC name: N-[(3R,4R,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O)[C@@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-21-13(24-8(2)30)16(34)20(12(6-28)38-21)40-22-18(36)17(35)15(33)11(5-27)37-22/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20+,21?,22?/m0/s1
Topological polar surface area: 297.0
XLogP: -7.4
The molecule is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of hydroquinones, an ansamycin, an organic heterobicyclic compound, a secondary amino compound, a semisynthetic derivative and a carbamate ester. It derives from a geldanamycin. It is a conjugate base of a retaspimycin(1+).
IUPAC name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
SMILES: C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=N2
SELFIES: [C][=C][C][N][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Branch1][Ring1][O][C][/C][=C][\C][=C][Branch1][C][/C][C][Branch1][C][O][=N][Ring2][Ring2][C]
InChI: InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
Topological polar surface area: 173.0
XLogP: 3.4
The molecule is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-).
IUPAC name: sodium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILES: O=C([O-])/C=C/C(=O)O.[Na+]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][O].[Na+1]
InChI: InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;
Topological polar surface area: 77.4
The molecule is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.
IUPAC name: 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILES: CN1CCOC(c2ccccc2)c2ccccc2C1
SELFIES: [C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C]
InChI: InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3
Topological polar surface area: 12.5
XLogP: 2.9
The molecule is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester.
IUPAC name: methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILES: COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)N=C(O)[C@H](CCSC)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@H](CCCCN)N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][C][S][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C67H102N10O13S2/c1-41(2)16-12-17-43(5)18-13-19-44(6)31-37-92-40-54(67(89)90-8)73-60(82)52(32-36-91-9)70-62(84)53(39-47-25-29-49(80)30-26-47)72-64(86)56-22-14-34-76(56)65(87)57(42(3)4)74-61(83)51(20-10-11-33-68)71-63(85)55-21-15-35-77(55)66(88)58(45(7)78)75-59(81)50(69)38-46-23-27-48(79)28-24-46/h16,18,23-31,42,45,50-58,78-80H,10-15,17,19-22,32-40,68-69H2,1-9H3,(H,70,84)(H,71,85)(H,72,86)(H,73,82)(H,74,83)(H,75,81)/b43-18+,44-31+/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1
Topological polar surface area: 405.0
XLogP: 6.9