introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid and a 2-furoate ester.
IUPAC name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring2][Ring2][P][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][Branch1][Branch1][C][C][O]
InChI: InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-37(50)26-13-11-15-52-26)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
Topological polar surface area: 266.0
XLogP: 1.5
The molecule is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid.
IUPAC name: 5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILES: O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
SELFIES: [O][=C][Branch1][C][O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P]
InChI: InChI=1S/C16H13NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)
Topological polar surface area: 58.9
XLogP: 2.8
The molecule is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a bis(molybdopterin guanine dinucleotide)molybdenum(4-).
IUPAC name: 2-amino-8-[[[[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;molybdenum(4+)
SMILES: N=c1nc(O)c2c([nH]1)NC1OC(COP(=O)(O)OP(=O)(O)OCC3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.N=c1nc([O-])c2c([nH]1)NC1OC(COP(=O)([O-])OP(=O)([O-])OCC3O[C@@H](n4cnc5c([O-])nc(=N)[nH]c54)[C@H](O)[C@@H]3O)C(S)=C(S)C1N2.[Mo+4]
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][O][C][Branch2][Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C][Branch1][C][S][=C][Branch1][C][S][C][Ring2][Ring2][Branch1][N][Ring2][Ring2][#Branch2].[Mo+4]
InChI: InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1
Topological polar surface area: 680.0
The molecule is conjugate base of 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde having anjionic carboxy groups and a protonated primary amine; major species at pH 7.3. It is a conjugate base of a 4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
IUPAC name: (E,2S)-2-azaniumyl-7-hydroxy-4-[(Z)-2-oxidoethenyl]-6,7-dioxohept-4-enoate
SMILES: N[C@@H](CC(/C=C\[O-])=C\C(=O)C(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][C][Branch1][Ring2][/C][=C][\O-1][=C][\C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,11H,3,10H2,(H,13,14)(H,15,16)/p-1/b2-1-,5-4-/t6-/m0/s1
Topological polar surface area: 145.0
XLogP: -1.6
The molecule is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It derives from a sucrose.
IUPAC name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
SMILES: CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
Topological polar surface area: 196.0
XLogP: -0.7
The molecule is a substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is a substituted diphenylfuran and an aminal. It derives from a hydride of a 2,5-diphenylfuran.
IUPAC name: (1S)-1-[4-[5-[4-[(S)-amino-[[(2R)-pentan-2-yl]amino]methyl]phenyl]furan-2-yl]phenyl]-N'-[(2R)-pentan-2-yl]methanediamine
SMILES: CCC[C@@H](C)N[C@H](N)c1ccc(-c2ccc(-c3ccc([C@@H](N)N[C@H](C)CCC)cc3)o2)cc1
SELFIES: [C][C][C][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][N][N][C@H1][Branch1][C][C][C][C][C][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1
Topological polar surface area: 89.2
XLogP: 4.8
The molecule is a member of the class of dibenzofurans that is candidusin A substituted by a prenyl group at position 3 of the phenyl ring substituent. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans. It derives from a candidusin A.
IUPAC name: 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,9-dimethoxydibenzofuran-2,3-diol
SMILES: COc1c(-c2ccc(O)c(CC=C(C)C)c2)cc(OC)c2c1oc1cc(O)c(O)cc12
SELFIES: [C][O][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Ring2][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C25H24O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)16-11-22(29-3)23-17-10-19(27)20(28)12-21(17)31-25(23)24(16)30-4/h5,7-12,26-28H,6H2,1-4H3
Topological polar surface area: 92.3
XLogP: 6.1
The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=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][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][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/C41H66N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-30,34-36,40,49,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b7-6-,12-10-,13-11-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.7
The molecule is an (omega-1)-hydroxy fatty acid that is undecanoic acid in which the 10-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid.
IUPAC name: 10-hydroxyundecanoic acid
SMILES: CC(O)CCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)
Topological polar surface area: 57.5
XLogP: 3.0
The molecule is a butan-4-olide having a mesyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a methanesulfonate ester.
IUPAC name: (5,5-dimethyl-2-oxooxolan-3-yl)methyl methanesulfonate
SMILES: CC1(C)CC(COS(C)(=O)=O)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][O][Ring1][=N]
InChI: InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3
Topological polar surface area: 78.0
XLogP: 0.3
The molecule is a concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has a role as an antifungal agent, a metabolite and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a concanamycin and a carbamate ester.
IUPAC name: [(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
SMILES: C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(=N)O)[C@@H](C)O2)[C@@H]1C
SELFIES: [C][/C][=C][/C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][P][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][/C][Branch1][Ring1][O][C][=C][/C][Branch1][C][C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][/C][Branch1][C][C][=C][/C][=C][/C@@H1][Ring2][Ring1][=N][O][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][O][Ring1][N][C@@H1][Ring2][Branch1][=Branch2][C]
InChI: InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1
Topological polar surface area: 226.0
XLogP: 6.0
The molecule is an arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid. It is an arsenite ion and a trivalent inorganic anion. It is a conjugate base of an arsenite(2-).
IUPAC name: arsorite
SMILES: [O-][As]([O-])[O-]
SELFIES: [O-1][As][Branch1][C][O-1][O-1]
InChI: InChI=1S/AsO3/c2-1(3)4/q-3
Topological polar surface area: 69.2
The molecule is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-ornithine(1+).
IUPAC name: (2S,3S)-2,5-diamino-3-hydroxypentanoic acid
SMILES: NCC[C@H](O)[C@H](N)C(=O)O
SELFIES: [N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O3/c6-2-1-3(8)4(7)5(9)10/h3-4,8H,1-2,6-7H2,(H,9,10)/t3-,4-/m0/s1
Topological polar surface area: 110.0
XLogP: -3.9
The molecule is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a nonaprenyl group. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-nonaprenyl-4,5-dihydroxybenzoate.
IUPAC name: 3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O
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][/C][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][/C][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+
Topological polar surface area: 77.8
XLogP: 17.5
The molecule is a phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2,4-dinitrophenol.
IUPAC name: 2,4-dinitrophenolate
SMILES: O=[N+]([O-])c1ccc([O-])c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1
Topological polar surface area: 115.0
XLogP: 1.8
The molecule is an organic anion obtained by deprotonation of the oxadiazolone ring of azilsartan medoxomil. It is a conjugate base of an azilsartan medoxomil.
IUPAC name: 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
SMILES: CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
SELFIES: [C][C][O][C][=N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][O][C][=Ring1][=Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)/p-1
Topological polar surface area: 151.0
XLogP: 5.9
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-2-yl group. It has a role as a metabolite. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid.
IUPAC name: 2-(1H-imidazol-2-yl)acetic acid
SMILES: O=C(O)Cc1ncc[nH]1
SELFIES: [O][=C][Branch1][C][O][C][C][=N][C][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)
Topological polar surface area: 66.0
XLogP: -0.4
The molecule is a zirconium coordination entity consisting of zirconium(IV) bound to oxygen via a double bond and to two chlorines.
IUPAC name: oxozirconium;dihydrochloride
SMILES: Cl.Cl.[O].[Zr]
SELFIES: [Cl].[Cl].[OH0].[Zr]
InChI: InChI=1S/2ClH.O.Zr/h2*1H;;
Topological polar surface area: 17.1
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-O-methyl-beta-D-galactopyranosyl and 2-acetamidoD-glucopyranosyl residues linked in sequence by (1->3) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CO[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C21H37NO15/c1-6-11(26)14(29)15(30)20(33-6)37-17-12(27)8(4-23)35-21(18(17)32-3)36-16-9(5-24)34-19(31)10(13(16)28)22-7(2)25/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13+,14+,15-,16+,17-,18+,19?,20-,21-/m0/s1
Topological polar surface area: 246.0
XLogP: -5.3
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]pentadec-2-enamide
SMILES: CCCCCCCCCCCC/C=C/C(O)=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][Branch1][C][O][=N][C@H1][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][O][C@H1][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][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][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/b15-14+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
Topological polar surface area: 306.0
XLogP: 0.5
The molecule is a member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a tertiary amino compound and a morpholine antifungal drug. It is a conjugate acid of an amorolfine(1+).
IUPAC name: (2S,6R)-2,6-dimethyl-4-[2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl]morpholine
SMILES: CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+
Topological polar surface area: 12.5
XLogP: 5.7
The molecule is a prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen and an Escherichia coli metabolite. It is a conjugate acid of a (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-).
IUPAC name: [(E)-4-hydroxy-3-methylbut-2-enyl] phosphono hydrogen phosphate
SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
SELFIES: [C][/C][=Branch2][Ring1][Ring2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O]
InChI: InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
Topological polar surface area: 134.0
XLogP: -2.4
The molecule is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, hydroxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. It is a member of nectriapyrones and an organic hydroxy compound.
IUPAC name: 6-[(E)-but-2-en-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILES: C/C=C(\C)c1cc(O)c(C)c(=O)o1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch2]
InChI: InChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+
Topological polar surface area: 46.5
XLogP: 2.2
The molecule is an O-acylcarnitine having (2E)-hexenedioyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
IUPAC name: 3-[(E)-5-carboxypent-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)/C=C/CCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][/C][=C][/C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+
Topological polar surface area: 104.0
XLogP: 0.6
The molecule is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-).
IUPAC name: 1,3,4,10,11,12-hexahydroxy-6-methyltetracene-2-carboxamide
SMILES: Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(=N)O)c(O)c(O)c3cc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][N][C][=C][Ring2][Ring1][O][Ring1][P]
InChI: InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)
Topological polar surface area: 165.0
XLogP: 4.4