introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an uronic acid phosphate that is alpha-D-galacturonic acid carrying a phosphate group at position 1. It has a role as a plant metabolite. It derives from an alpha-D-galacturonic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-galacturonate(3-).
IUPAC name: (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=N][O]
InChI: InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1
Topological polar surface area: 174.0
XLogP: -3.4
The molecule is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
IUPAC name: (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid
SMILES: N[C@@H]1C(=O)CC=C[C@H]1C(=O)O
SELFIES: [N][C@@H1][C][=Branch1][C][=O][C][C][=C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1
Topological polar surface area: 80.4
XLogP: -2.5
The molecule is an alpha-amino acid ester that is the methyl ester of L-phenylalanine. It is an alpha-amino acid ester and a L-phenylalanine derivative.
IUPAC name: methyl (2S)-2-amino-3-phenylpropanoate
SMILES: COC(=O)[C@@H](N)Cc1ccccc1
SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
Topological polar surface area: 52.3
XLogP: 1.1
The molecule is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.
IUPAC name: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILES: Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1
SELFIES: [C][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][C][=N][O][C][C][Ring1][Branch1]
InChI: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
Topological polar surface area: 114.0
XLogP: 0.9
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe.
IUPAC name: 2-[[(2R)-3-hexadecanoyloxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCN=c1ccc([N+](=O)[O-])c2[nH]onc1-2
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][NH1][O][N][=C][Ring1][N][Ring1][Branch1]
InChI: InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1
Topological polar surface area: 205.0
XLogP: 8.0
The molecule is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin.
IUPAC name: [(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]azanium
SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
SELFIES: [C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][Branch2][Ring2][C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1
Topological polar surface area: 199.0
XLogP: 1.5
The molecule is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.
IUPAC name: (9S,10S)-9,10-dihydroxyoctadecanoic acid
SMILES: CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
Topological polar surface area: 77.8
XLogP: 5.1
The molecule is a leukotriene anion that is the conjugate base of 20,20-dihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20-dihydroxyleukotriene B4.
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12,20,20-tetrahydroxyicosa-6,8,10,14-tetraenoate
SMILES: O=C([O-])CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC(O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][Branch1][C][O][O]
InChI: InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
Topological polar surface area: 121.0
XLogP: 2.7
The molecule is a Delta(7)-dafachronic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It has a role as a Caenorhabditis elegans metabolite. It is a conjugate acid of a (25S)-Delta(7)-dafachronate.
IUPAC name: (2S,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILES: C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=N][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C][=C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 54.4
XLogP: 6.4
The molecule is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylic acid and an aminoimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate and a 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-).
IUPAC name: 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid
SMILES: Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][N][Ring1][Branch2][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]
InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1
Topological polar surface area: 198.0
XLogP: -3.2
The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobenzenes and a member of (trifluoromethyl)benzenes. It derives from a benzylamine.
IUPAC name: N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide
SMILES: CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(O)=NCc1ccccc1
SELFIES: [C][C][C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)
Topological polar surface area: 38.3
XLogP: 4.6
The molecule is a 1-acyl-sn-glycerol that has octanoyl as the 1-acyl group. It is a 1-monooctanoylglycerol and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-octanoyl-sn-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1
Topological polar surface area: 66.8
XLogP: 2.0
The molecule is a linear amino trisaccharide consisting of a chain of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][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@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16(33)13(30)8(3-25)37-22)10(5-27)38-21(11)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 a member of the class of N-benzoyl-D-arginines that is D-arginine in which one of the hydrogens of attached to the alpha-amino group has been replaced by a benzoyl group. It is a member of benzamides and a member of N-benzoyl-D-arginines. It is an enantiomer of a N-benzoyl-L-arginine. It is a tautomer of a N-benzoyl-D-arginine zwitterion.
IUPAC name: (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@@H](N=C(O)c1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1
Topological polar surface area: 131.0
XLogP: 0.0
The molecule is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an antimicrobial agent and an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: N-[(2S)-1-[[(2S,3R)-1-[[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILES: CC(C)CC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@@H](CC(C)C)C(=O)C(=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H](C)C(=O)O[C@@H]1C)[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][N][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][=Branch1][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24-,25-,27+,28+,29+,30+,33+,34+/m1/s1
Topological polar surface area: 328.0
XLogP: 1.9
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is a tautomer of a tetrahydrotyrosine.
IUPAC name: 2-azaniumyl-3-(4-hydroxycyclohex-2-en-1-yl)propanoate
SMILES: NC(CC1C=CC(O)CC1)C(=O)O
SELFIES: [N][C][Branch1][=N][C][C][C][=C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)
Topological polar surface area: 88.0
XLogP: -1.8
The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
IUPAC name: (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-4-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES: C=C(C)C(C)C(O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C@@H1][Branch1][C][O][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][=Branch2][C][C@@][Ring1][#C][Ring1][Ring1][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1
Topological polar surface area: 57.5
XLogP: 7.4
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.
IUPAC name: [(2R,4S,5R,6S)-4-azaniumyl-5-methoxy-4,6-dimethyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CO[C@H]1[C@H](C)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)C[C@]1(C)N
SELFIES: [C][O][C@H1][C@H1][Branch1][C][C][O][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][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C][C@][Ring2][Ring1][S][Branch1][C][C][N]
InChI: InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-1/t10-,11-,12+,13+,14+,15-,18-/m0/s1
Topological polar surface area: 233.0
XLogP: -3.5
The molecule is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.
IUPAC name: 2-amino-7-methyl-1H-purin-6-one
SMILES: Cn1cnc2[nH]c(=N)nc(O)c21
SELFIES: [C][N][C][=N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][Ring1][O]
InChI: InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
Topological polar surface area: 85.3
XLogP: -1.1
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a 2-oxo monocarboxylic acid and an indol-3-yl carboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
IUPAC name: 3-(1H-indol-3-yl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
Topological polar surface area: 70.2
XLogP: 1.3
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of a 2-oxepin-2(3H)-ylideneacetyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2Z)-2-(3H-oxepin-2-ylidene)ethanethioate
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)/C=C1/CC=CC=CO1
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][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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][=C][C][=C][O][Ring1][#Branch1]
InChI: InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1
Topological polar surface area: 398.0
XLogP: -4.2
The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is an azamacrocycle, a member of pyrazines, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-sulfonylcarboxamide.
IUPAC name: (1S,4R,6R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES: Cc1cnc(C(O)=N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(O)=NS(=O)(=O)C3CC3)N=C(O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
SELFIES: [C][C][=C][N][=C][Branch2][=Branch1][P][C][Branch1][C][O][=N][C@H1][C][C][C][C][C][/C][=C][\C@H1][C][C@@][Ring1][Ring1][Branch2][Ring1][C][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][C][N][Ring2][Ring1][Ring2][C][Ring2][Ring2][N][=O][C][=N][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26+,32-,34-,40+/m0/s1
Topological polar surface area: 198.0
XLogP: 4.7
The molecule is a octanoate ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is an octanoate ester, an aromatic ester and a member of naphthalenes. It derives from a 2-naphthol.
IUPAC name: naphthalen-2-yl octanoate
SMILES: CCCCCCCC(=O)Oc1ccc2ccccc2c1
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3
Topological polar surface area: 26.3
XLogP: 5.7
The molecule is a dipeptide composed of L-leucine and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-lysine.
IUPAC name: (2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CCCCN)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H25N3O3/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.0