introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosamine residue of which is also linked (1->4) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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][Branch1][Ring1][N][=C][Branch1][C][C][O][C@H1][Ring2][Branch1][P][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][#Branch1][=Branch1][O]
InChI: InChI=1S/C51H85N3O37/c1-12-26(65)31(70)33(72)46(79-12)85-37-21(10-58)81-44(76)24(53-15(4)61)40(37)87-48-35(74)42(29(68)19(8-56)82-48)89-45-25(54-16(5)62)41(38(22(11-59)84-45)86-47-34(73)32(71)27(66)13(2)80-47)88-49-36(75)43(30(69)20(9-57)83-49)91-51(50(77)78)6-17(63)23(52-14(3)60)39(90-51)28(67)18(64)7-55/h12-13,17-49,55-59,63-76H,6-11H2,1-5H3,(H,52,60)(H,53,61)(H,54,62)(H,77,78)/t12-,13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,51-/m0/s1
Topological polar surface area: 629.0
XLogP: -13.1
The molecule is an organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vilanterol.
IUPAC name: 6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]azanium
SMILES: OCc1cc([C@@H](O)C[NH2+]CCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
SELFIES: [O][C][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][O][C][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1
Topological polar surface area: 95.8
XLogP: 3.8
The molecule is an L-arginyl ester obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILES: N=C(N)NCCC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(27)33-11-8(4-31-34(28,29)30)32-14(10(11)26)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26H,1-4,17H2,(H2,18,22,23)(H4,19,20,21)(H2,28,29,30)/t7-,8+,10+,11+,14+/m0/s1
Topological polar surface area: 283.0
XLogP: -6.9
The molecule is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).
IUPAC name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch1][P][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C][C][Ring2][Ring1][C][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][#C][C]
InChI: InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
Topological polar surface area: 201.0
XLogP: 4.9
The molecule is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.
IUPAC name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R,5S)-3,4,7-trihydroxy-5,6-dimethylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILES: CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
Topological polar surface area: 127.0
XLogP: 3.6
The molecule is zwitterionic form of L-kynurenine 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 L-kynurenine.
IUPAC name: (2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
SMILES: Nc1ccccc1C(=O)C[C@H](N)C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
Topological polar surface area: 111.0
XLogP: -1.4
The molecule is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.
IUPAC name: 8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[2,3-f]chromen-9-one
SMILES: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2c1CC(C(C)(C)O)O2
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][O][Ring1][=Branch2]
InChI: InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3
Topological polar surface area: 105.0
XLogP: 2.4
The molecule is a monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).
IUPAC name: phosphono hydrogen phosphate
SMILES: O=P([O-])(O)OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1
Topological polar surface area: 127.0
XLogP: -3.3
The molecule is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as (2Z)-hexadecenoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
IUPAC name: [(2R)-3-[(Z)-hexadec-2-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)/C=C\CCCCCCCCCCCCC)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][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][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/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,40H,6-19,22-31,33,35-39H2,1-5H3/b21-20-,34-32-/t40-/m1/s1
Topological polar surface area: 111.0
XLogP: 13.5
The molecule is an inorganic sodium salt in which chlorite is the counterion. It has a role as an oxidising agent. It is an inorganic sodium salt and a chlorite salt.
IUPAC name: sodium;chlorite
SMILES: [Na+].[O-][Cl+][O-]
SELFIES: [Na+1].[O-1][Cl+1][O-1]
InChI: InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
Topological polar surface area: 40.1
The molecule is an aromatic amide resulting from the formal condensation of the carboxy group of 1-methylcyclohexanecarboxylic acid with the amino group of 4-amino-2,3-dichlorophenol. It has a role as an EC 1.14.13.72 (methylsterol monooxygenase) inhibitor, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of phenols, an aromatic amide, a dichlorobenzene and an anilide fungicide.
IUPAC name: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
SMILES: CC1(C(O)=Nc2ccc(O)c(Cl)c2Cl)CCCCC1
SELFIES: [C][C][Branch2][Ring1][Branch1][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][C][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
Topological polar surface area: 49.3
XLogP: 4.4
The molecule is an aromatic amide that is phenazine substituted at C-1 with a carbamoyl group. It is a member of phenazines, an aromatic amide and a monocarboxylic acid amide.
IUPAC name: phenazine-1-carboxamide
SMILES: N=C(O)c1cccc2nc3ccccc3nc12
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][Ring1][#Branch2]
InChI: InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)
Topological polar surface area: 68.9
XLogP: 1.5
The molecule is a glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. It is a glucosiduronic acid and a member of guanidines. It derives from a debrisoquin.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(E)-[amino(3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N=C(NO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)N1CCc2ccccc2C1
SELFIES: [N][=C][Branch2][Ring1][=Branch2][N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C16H21N3O7/c17-16(19-6-5-8-3-1-2-4-9(8)7-19)18-26-15-12(22)10(20)11(21)13(25-15)14(23)24/h1-4,10-13,15,20-22H,5-7H2,(H2,17,18)(H,23,24)/t10-,11-,12+,13-,15-/m0/s1
Topological polar surface area: 158.0
XLogP: -0.6
The molecule is a 4-hydroxy-2-oxoheptanedioate obtained by deprotonation of both carboxy groups of (S)-4-hydroxy-2-oxoheptanedioic acid; major species at pH 7.3. It is a conjugate base of a (S)-4-hydroxy-2-oxoheptanedioic acid.
IUPAC name: (4S)-4-hydroxy-2-oxoheptanedioate
SMILES: O=C([O-])CC[C@H](O)CC(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1
Topological polar surface area: 118.0
XLogP: 0.1
The molecule is a phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively. It has a role as a nasal decongestant, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a bacterial metabolite. It is a member of phenylethanolamines and a phenethylamine alkaloid. It is a conjugate base of a (-)-ephedrinium.
IUPAC name: (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol
SMILES: CN[C@@H](C)[C@H](O)c1ccccc1
SELFIES: [C][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
Topological polar surface area: 32.299
XLogP: 0.9
The molecule is a methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has a role as a plant metabolite and an apoptosis inducer. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones, a member of 2'-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
IUPAC name: 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3
Topological polar surface area: 96.2
XLogP: 2.6
The molecule is a 1-aminopropan-2-yl phosphate. It is a conjugate acid of a (R)-1-ammoniopropan-2-yl phosphate(1-). It is an enantiomer of a (S)-1-aminopropan-2-yl phosphate.
IUPAC name: [(2R)-1-aminopropan-2-yl] dihydrogen phosphate
SMILES: C[C@H](CN)OP(=O)(O)O
SELFIES: [C][C@H1][Branch1][Ring1][C][N][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
Topological polar surface area: 92.8
XLogP: -4.3
The molecule is a sulfonamide that is benzenesulfonamide substituted by a trifluoromethyl group at position 2 and a [4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl group at the nitrogen atom. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a sulfonamide, a member of 1,3,5-triazines, a member of (trifluoromethyl)benzenes, an aromatic ether and a member of ureas.
IUPAC name: 1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
SMILES: COc1nc(C(F)(F)F)nc(=NC(O)=NS(=O)(=O)c2ccccc2C(F)(F)F)[nH]1
SELFIES: [C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Branch2][Ring1][=C][=N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring2][Ring1][O]
InChI: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
Topological polar surface area: 132.0
XLogP: 3.1
The molecule is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.
IUPAC name: (2S)-2-acetamido-5-(diaminomethylideneamino)pentanoate
SMILES: CC([O-])=N[C@@H](CCCNC(=N)N)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1
Topological polar surface area: 134.0
XLogP: -1.0
The molecule is a monohydroxyflavanone that is (2S)-7-hydroxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2 and a cinnamoyloxy group at position 3. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cinnamate ester, a monohydroxyflavanone and a member of oxolanes.
IUPAC name: [(3S,4S)-4-[(2S)-7-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] (E)-3-phenylprop-2-enoate
SMILES: CC1(C)OC[C@H](c2c(O)ccc3c2O[C@H](c2ccccc2)CC3=O)[C@@H]1OC(=O)/C=C/c1ccccc1
SELFIES: [C][C][Branch1][C][C][O][C][C@H1][Branch2][Ring1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=O][C@@H1][Ring2][Ring1][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1
Topological polar surface area: 82.1
XLogP: 4.9
The molecule is a 3beta-sterol that is cholesterol substituted at position 7 by an amino group. It has a role as an antibacterial agent. It is a cholestanoid, a 3beta-sterol, a primary amino compound and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-7-amino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(N)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][Branch1][C][N][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H47NO/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(29)15-19(26)16-24(25)28/h16-18,20-25,29H,6-15,28H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1
Topological polar surface area: 46.2
XLogP: 7.2
The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by hydroxy groups. A metabolite of the agrochemical, chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a hydroxypyridine, a pyridone and an enol. It is a conjugate acid of a 3,6-dihydroxypyridine-2,5-dione(1-).
IUPAC name: 5-hydroxypyridine-2,3,6-trione
SMILES: O=C1C=C(O)C(O)=NC1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=N][C][Ring1][Branch2][=O]
InChI: InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)
Topological polar surface area: 83.5
XLogP: -1.0
The molecule is a 2-ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It has a role as a proherbicide. It is an enantiomer of a (S)-haloxyfop-etotyl.
IUPAC name: 2-ethoxyethyl (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: CCOCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
SELFIES: [C][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m1/s1
Topological polar surface area: 66.9
XLogP: 4.7
The molecule is a carbopolycyclic compound that is (3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione substituted at position 8 by a 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl group. It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antimicrobial agent, an antibacterial agent and an antineoplastic agent. It is a member of phenols, an aminoglycoside, a deoxy hexoside, a carbopolycyclic compound and a member of p-quinones.
IUPAC name: (3S)-8-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-hydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILES: CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)c2C3=O)C1
SELFIES: [C][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][S][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][=C][Ring1][S][C][Ring2][Ring1][Branch1][=O][C][Ring2][Ring1][S]
InChI: InChI=1S/C26H27NO7/c1-3-12-7-13-9-17(29)22-23(20(13)16(28)8-12)25(31)14-5-4-6-18(21(14)26(22)32)34-19-10-15(27)24(30)11(2)33-19/h4-6,9,11-12,15,19,24,29-30H,3,7-8,10,27H2,1-2H3/t11-,12-,15+,19-,24-/m0/s1
Topological polar surface area: 136.0
XLogP: 3.2
The molecule is an organochlorine compound and a pyridazinone. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-).
IUPAC name: (2E,4Z)-6-(4-amino-5-chloro-6-oxopyridazin-1-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid
SMILES: Nc1cnn(C(=O)/C(O)=C/C=C/C(=O)O)c(=O)c1Cl
SELFIES: [N][C][C][=N][N][Branch1][P][C][=Branch1][C][=O][/C][Branch1][C][O][=C][/C][=C][/C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=Ring1][P][Cl]
InChI: InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-
Topological polar surface area: 133.0
XLogP: -0.1
The molecule is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.
IUPAC name: (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Topological polar surface area: 74.6
XLogP: 1.6