introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
SMILES: CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch2][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C33H56O3/c1-7-8-9-10-31(35)36-25-17-19-32(5)24(21-25)12-13-26-28-15-14-27(33(28,6)20-18-29(26)32)23(4)11-16-30(34)22(2)3/h12,22-23,25-30,34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,32+,33-/m1/s1
Topological polar surface area: 46.5
XLogP: 9.5
The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a steroid lactone, a lactol, a tertiary alcohol, a butenolide and a cyclic ether.
IUPAC name: 3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
SMILES: CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
SELFIES: [C][O][C@H1][C][C][O][C@H1][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring1][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C@@][Ring2][Ring1][Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][#Branch2][O][C@][Ring2][Ring1][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1
Topological polar surface area: 104.0
XLogP: 1.6
The molecule is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.
IUPAC name: N-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-methylacetamide
SMILES: CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
SELFIES: [C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3
Topological polar surface area: 20.3
The molecule is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-2-hexadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.6
The molecule is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.
IUPAC name: 3-aminopropanoic acid
SMILES: NCCC(=O)O
SELFIES: [N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Topological polar surface area: 63.3
XLogP: -3.0
The molecule is a epsilon-lactone that is oxepan-2-one substituted by an isoprenyl group at position 4 and a methyl group at position 7. It derives from a hydride of an oxepane.
IUPAC name: 7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILES: C=C(C)C1CCC(C)OC(=O)C1
SELFIES: [C][=C][Branch1][C][C][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3
Topological polar surface area: 26.3
XLogP: 2.5
The molecule is a but-2-enoate having a cis- double bond at C-2. It is a but-2-enoate, an unsaturated fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of an isocrotonic acid.
IUPAC name: (Z)-but-2-enoate
SMILES: C/C=C\C(=O)[O-]
SELFIES: [C][/C][=C][\C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-
Topological polar surface area: 40.1
XLogP: 1.4
The molecule is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.
IUPAC name: [(3Z,6Z)-dodeca-3,6-dienyl] hydrogen sulfate
SMILES: CCCCC/C=C\C/C=C\CCOS(=O)(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,13,14,15)/b7-6-,10-9-
Topological polar surface area: 72.0
XLogP: 3.5
The molecule is a hydrate that is the pentahydrate form of disodium selenite. It has a role as a nutraceutical. It contains a disodium selenite.
IUPAC name: disodium;selenite;pentahydrate
SMILES: O.O.O.O.O.O=[Se]([O-])[O-].[Na+].[Na+]
SELFIES: [O].[O].[O].[O].[O].[O][=Se][Branch1][C][O-1][O-1].[Na+1].[Na+1]
InChI: InChI=1S/2Na.H2O3Se.5H2O/c;;1-4(2)3;;;;;/h;;(H2,1,2,3);5*1H2/q2*+1;;;;;;/p-2
Topological polar surface area: 68.2
The molecule is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.
IUPAC name: (Z)-12-hydroxyoctadec-9-enoate
SMILES: CCCCCCC(O)C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-
Topological polar surface area: 60.4
XLogP: 6.4
The molecule is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.
IUPAC name: (1R,2R)-cyclohexane-1,2-diamine;oxalic acid;platinum(2+)
SMILES: N[C@@H]1CCCC[C@H]1N.O=C(O)C(=O)O.[Pt+2]
SELFIES: [N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N].[O][=C][Branch1][C][O][C][=Branch1][C][=O][O].[Pt+2]
InChI: InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/t5-,6-;;/m1../s1
Topological polar surface area: 127.0
The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
IUPAC name: (1R,2R,5R,8R,9S,10R,11S,12S,13S)-12-hydroxy-11,13-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](C)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H26O5/c1-9-6-19-8-11(9)4-5-12(19)20-7-10(2)15(21)18(3,17(24)25-20)14(20)13(19)16(22)23/h10-15,21H,1,4-8H2,2-3H3,(H,22,23)/t10-,11+,12+,13+,14+,15-,18-,19-,20+/m0/s1
Topological polar surface area: 83.8
XLogP: 2.1
The molecule is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11+,12+,13+,14-,15+,16-,17-,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.
IUPAC name: N-(3-aminopropyl)-N-hydroxyacetamide
SMILES: CC(=O)N(O)CCCN
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][N]
InChI: InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3
Topological polar surface area: 66.6
XLogP: -1.4
The molecule is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.
IUPAC name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
SMILES: Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
SELFIES: [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][Branch1][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Branch1][C][C][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][O][Ring1][#Branch1][=C][Ring1][P][F][=N][Ring2][Ring1][=C]
InChI: InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)
Topological polar surface area: 89.9
XLogP: 2.3
The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[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]3N=C(C)O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(17(34)16(18)33)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.
IUPAC name: 7-methyliminophenothiazin-10-ium-3-amine;chloride
SMILES: CN=c1ccc2nc3ccc(N)cc3sc-2c1.Cl
SELFIES: [C][N][=C][C][=C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][O][=C][Ring1][#C].[Cl]
InChI: InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H
Topological polar surface area: 77.6
The molecule is zwitterionic form of streptidine 6-phosphate having an anionic phosphate group and protonated guanidino groups; major species at pH 7.3 It is a tautomer of a streptidine 6-phosphate.
IUPAC name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl] phosphate
SMILES: N=C(N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@H1][Ring1][P][O]
InChI: InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1
Topological polar surface area: 265.0
XLogP: -6.8
The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxyoctanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC(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][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 421.0
XLogP: -4.3
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A25. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A25.
IUPAC name: (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)[O-])CCC[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][=N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1
Topological polar surface area: 120.0
XLogP: 4.3
The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).
IUPAC name: (2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCC[C@@H](N)C(=O)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][=C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1
Topological polar surface area: 573.0
XLogP: -10.8
The molecule is a monohydroxyflavone a that is flavone substituted by a hydroxy group at position 6 and a methoxy group at position 2'. It is a monomethoxyflavone and a monohydroxyflavone. It derives from a flavone.
IUPAC name: 6-hydroxy-2-(2-methoxyphenyl)chromen-4-one
SMILES: COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N]
InChI: InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3
Topological polar surface area: 55.8
XLogP: 3.6
The molecule is a methyl-branched fatty acid that is heptadecanoic (margaric) acid bearing a methyl substituent at position 2 (the S-enantiomer). It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.
IUPAC name: (2S)-2-methylheptadecanoic acid
SMILES: CCCCCCCCCCCCCCC[C@H](C)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1
Topological polar surface area: 37.3
XLogP: 8.3
The molecule is a hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.
IUPAC name: 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILES: CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
SELFIES: [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N].[Cl]
InChI: InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1
Topological polar surface area: 108.0
The molecule is the L-enantiomer of homoserine lactone. It is a conjugate base of a L-homoserine lactone(1+). It is an enantiomer of a D-homoserine lactone.
IUPAC name: (3S)-3-aminooxolan-2-one
SMILES: N[C@H]1CCOC1=O
SELFIES: [N][C@H1][C][C][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
Topological polar surface area: 52.3
XLogP: -0.6
The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
IUPAC name: 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1]
InChI: InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
Topological polar surface area: 127.0
XLogP: 1.6
The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 46:0(1-).
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC
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][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/p-1/t44-,45+,47?,48-,49+,50+,51+,52?/m0/s1
Topological polar surface area: 209.0
XLogP: 16.0