introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a FADH2 analogue obtained by hydroperoxidation at the C4alpha-position; major species at pH 7.3. It is a flavin adenine dinucleotide and a hydroperoxide. It derives from a FADH2(2-).
IUPAC name: [[(2R,3S,4S)-5-(4a-hydroperoxy-7,8-dimethyl-2,4-dioxo-5H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentoxy]-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C1=NC(=O)N=C([O-])C1(O[O-])N2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Branch1][=C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][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][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O-1][C][Ring1][Branch2][Branch1][Ring1][O][O-1][N][Ring2][Branch1][Ring2]
InChI: InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/p-2/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1
Topological polar surface area: 391.0
XLogP: -5.2
The molecule is a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It is a carbohydrate lactone and a disaccharide derivative. It derives from an alpha-Kdo-(2->8)-alpha-Kdo. It is a conjugate acid of an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
IUPAC name: (2R,4R,5R,6S)-6-[(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undecan-3-yl]-4,5-dihydroxy-2-prop-2-enoxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H]2CO[C@@]3(C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)C(=O)O2)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C@H1][C][O][C@@][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][N][C][=Branch1][C][=O][O][Ring2][Ring1][C][O][Ring2][Ring1][=N]
InChI: InChI=1S/C19H28O14/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20/h2,8-15,20-25H,1,3-7H2,(H,26,27)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1
Topological polar surface area: 222.0
XLogP: -3.3
The molecule is a fluoroalkanoic acid that is perfluorinated heptanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a perfluoroheptane and a heptanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
Topological polar surface area: 37.3
XLogP: 4.3
The molecule is a polyanionic polymer obtained by global deprotonation of the phosphate OH groups of poly(glycerol phosphate). It has a role as a bacterial metabolite. It is a polyanionic polymer and an organophosphate oxoanion. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
IUPAC name: 2,3-dihydroxypropyl phosphate
SMILES: O=P([O-])([O-])OCC(O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2
Topological polar surface area: 113.0
XLogP: -3.0
The molecule is a delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. It is a delta-lactone and an aldarolactone. It derives from a D-galactono-1,4-lactone. It is a conjugate acid of a D-galactaro-1,4-lactone(1-).
IUPAC name: (2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetic acid
SMILES: O=C(O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m1/s1
Topological polar surface area: 124.0
XLogP: -1.8
The molecule is the stable isotope of selenium with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.
IUPAC name: selenium-77
SMILES: [77Se]
SELFIES: [77Se]
InChI: InChI=1S/Se/i1-2
Topological polar surface area: 0.0
The molecule is a 2-oxo monocarboxylic acid. It derives from a phytanic acid. It is a conjugate acid of a 2-oxophytanate.
IUPAC name: 3,7,11,15-tetramethyl-2-oxohexadecanoic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)
Topological polar surface area: 54.4
XLogP: 7.8
The molecule is a hydrochloride that is the monohydrochloride salt of clenbuterol. It has a role as a bronchodilator agent, a beta-adrenergic agonist and a sympathomimetic agent. It contains a clenbuterol(1+).
IUPAC name: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol;hydrochloride
SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2].[Cl]
InChI: InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
Topological polar surface area: 58.3
The molecule is the non-proteinogenic L-alpha-amino acid that is norspermidine (1,5,9-triazanonane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxynorspermidine(2+). It derives from a hydride of a bis(3-aminopropyl)amine.
IUPAC name: (2S)-2-amino-4-(3-aminopropylamino)butanoic acid
SMILES: NCCCNCC[C@H](N)C(=O)O
SELFIES: [N][C][C][C][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/t6-/m0/s1
Topological polar surface area: 101.0
XLogP: -4.7
The molecule is a sterol 3-beta-D-glucoside resulting from the formal condensation of the hydroxy group of campesterol with beta-D-glucopyranose. Found in cloves, common wheat, and peaches. It is a monosaccharide derivative and a sterol 3-beta-D-glucoside. It derives from a campesterol.
IUPAC name: (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Ring1][Branch1][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][C][Branch1][C][C][C@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][O][C]
InChI: InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1
Topological polar surface area: 99.4
XLogP: 7.2
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (+)-artemisinic acid. The major species at pH 7.3. It is a conjugate base of a (+)-artemisinic acid.
IUPAC name: 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate
SMILES: C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@@H]21
SELFIES: [C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C@@H1][Ring1][#Branch1][Ring1][N]
InChI: InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1
Topological polar surface area: 40.1
XLogP: 4.4
The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).
IUPAC name: [(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1nc(O)c(N)c(N[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][Branch1][C][N][=C][Branch2][Ring1][=Branch2][N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1
Topological polar surface area: 222.0
XLogP: -4.7
The molecule is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid.
IUPAC name: oct-2-ynoic acid
SMILES: CCCCCC#CC(=O)O
SELFIES: [C][C][C][C][C][C][#C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.8
The molecule is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a cyclic hemiketal and a spiroketal.
IUPAC name: (8E,22E)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC/C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1
SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][Branch2][=Branch1][S][C][C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][C][C][C][C][/C][=C][/C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][O][C][C][Branch1][Branch1][O][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=Branch2][C][O][Ring2][Ring2][P]
InChI: InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+
Topological polar surface area: 216.0
XLogP: 3.2
The molecule is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.
IUPAC name: (2R)-N-butyl-3-sulfanyl-2-[(2-thiophen-2-ylacetyl)amino]propanamide
SMILES: CCCCN=C(O)[C@H](CS)N=C(O)Cc1cccs1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][=C][C][=C][S][Ring1][Branch1]
InChI: InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
Topological polar surface area: 87.4
XLogP: 1.8
The molecule is a guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels It has a role as a hypoglycemic agent. It derives from a propionic acid. It is a tautomer of a 3-guanidinopropanoic acid zwitterion.
IUPAC name: 3-(diaminomethylideneamino)propanoic acid
SMILES: N=C(N)NCCC(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
Topological polar surface area: 102.0
XLogP: -1.8
The molecule is a member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has a role as a plant growth retardant and a herbicide. It is an organochlorine compound, a member of triazoles and a monocarboxylic acid.
IUPAC name: 2-[5-(4-chlorophenyl)-1-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILES: CC(C)n1nc(CC(=O)O)nc1-c1ccc(Cl)cc1
SELFIES: [C][C][Branch1][C][C][N][N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C13H14ClN3O2/c1-8(2)17-13(9-3-5-10(14)6-4-9)15-11(16-17)7-12(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)
Topological polar surface area: 68.0
XLogP: 2.5
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfinic acid functions of 3-sulfinopropionyl-CoA. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-sulfinopropionyl-CoA.
IUPAC name: 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropane-1-sulfinate
SMILES: CC(C)(COP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCS(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 460.0
XLogP: -7.4
The molecule is the diphosphate of the polyprenol compound geraniol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl diphosphate(3-).
IUPAC name: [(2E)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
Topological polar surface area: 113.0
XLogP: 0.7
The molecule is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a dicarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
IUPAC name: (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
SMILES: C[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21
SELFIES: [C][C@H1][C][C][C@H1][Branch1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][Ring1][=Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1
Topological polar surface area: 74.6
XLogP: 3.2
The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-(dimethylamino)phenyl groups. The hydrochloride salt is the histological dye 'Methyl violet 2B'. It has a role as an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, a fluorochrome and a histological dye. It is an imine, a substituted aniline and a tertiary amino compound. It is a conjugate base of a Methyl violet 2B(1+).
IUPAC name: 4-[[4-(dimethylamino)phenyl]-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
SMILES: CN(C)c1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N(C)C)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3
Topological polar surface area: 30.3
XLogP: 4.9
The molecule is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
IUPAC name: 2,4-dimethyl-1,3,5-trinitrobenzene
SMILES: Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
SELFIES: [C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3
Topological polar surface area: 138.0
XLogP: 2.0
The molecule is ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
IUPAC name: (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES: CC(C)[C@@]1(N=C(O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
SELFIES: [C][C][Branch1][C][C][C@@][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][=C][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][N][Branch1][C][C][C][Ring1][P][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring2][=Branch2][=O]
InChI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
Topological polar surface area: 118.0
XLogP: 3.0
The molecule is a monohydroxycinnamic acid that is 4-hydroxycinnamic acid in which the hydrogen alpha- to the carboxy group is replaced by a cyano group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of peptides and oligonucleotides. It has a role as a MALDI matrix material. It is a nitrile, a member of phenols and a monohydroxycinnamic acid.
IUPAC name: (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES: N#C/C(=C\c1ccc(O)cc1)C(=O)O
SELFIES: [N][#C][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+
Topological polar surface area: 81.3
XLogP: 1.4
The molecule is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has a role as an allergen. It is a member of thiazolidines and a monocarboxylic acid.
IUPAC name: 2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1NC(C(=O)O)C(C)(C)S1
SELFIES: [C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)
Topological polar surface area: 74.6
XLogP: -1.3
The molecule is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer). It has a role as an estrogen, a human metabolite, a human xenobiotic metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
IUPAC name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring1][#C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
Topological polar surface area: 60.7
XLogP: 2.5
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
IUPAC name: (2S,3R)-7-methoxy-2,3-dimethyl-3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2H-furo[3,2-c]chromen-4-one
SMILES: COc1ccc2c3c(c(=O)oc2c1)[C@@](C)(CC/C=C(\C)Cc1cc(C)co1)[C@H](C)O3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][C][/C][=C][Branch1][C][\C][C][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m0/s1
Topological polar surface area: 57.9
XLogP: 5.7
The molecule is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.
IUPAC name: 3-[[4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)benzoyl]amino]propanoic acid
SMILES: O=C(O)CCNC(=O)c1ccc(C(=O)N2CC3CC=CCC3C2)cc1
SELFIES: [O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C19H22N2O4/c22-17(23)9-10-20-18(24)13-5-7-14(8-6-13)19(25)21-11-15-3-1-2-4-16(15)12-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,24)(H,22,23)
Topological polar surface area: 86.7
XLogP: 1.6