introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a CDP-4-dehydro-6-deoxy-D-glucose and a secondary alpha-hydroxy ketone. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 277.0
XLogP: -6.0
The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
IUPAC name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=C][Ring2][/C][=C][/C][=Branch1][C][=O][O][C@@H1][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][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch2][#Branch1][=C][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C@H1][Branch1][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@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Branch2][C][C][C@@][Ring2][Ring1][N][Branch1][C][C][C@][Ring2][Ring1][P][Branch1][Ring1][C][O][C][C][Ring2][Ring2][=N][O][C@@H1][Ring2][#Branch1][S][C][C][=C][Ring2][Branch2][N]
InChI: InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1
Topological polar surface area: 545.0
XLogP: -1.8
The molecule is a pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine. It is an enantiomer of a telbivudine.
IUPAC name: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Ring1][#C][O]
InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Topological polar surface area: 99.1
XLogP: -1.2
The molecule is a synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma It has a role as an antineoplastic agent and a proteasome inhibitor. It is a tetrapeptide, a member of morpholines and an epoxide.
IUPAC name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCc1ccccc1)N=C(O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Branch1][S][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][O][Ring1][Ring2]
InChI: InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
Topological polar surface area: 159.0
XLogP: 4.7
The molecule is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of isoxazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.
IUPAC name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
Topological polar surface area: 110.0
XLogP: 0.7
The molecule is a diterpene glycoside, a beta-D-glucoside, a bridged compound, an ent-kaurane diterpenoid and a tetracyclic diterpenoid. It has a role as a sweetening agent.
IUPAC name: (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][Ring2][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][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][Ring2][Branch1][Branch1]
InChI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/p-1/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
Topological polar surface area: 298.0
XLogP: -0.3
The molecule is a magnesium salt comprising of two chlorine atoms bound to a magnesium atom. It is a magnesium salt, an inorganic chloride and a magnesium halide.
IUPAC name: magnesium;dichloride
SMILES: [Cl-].[Cl-].[Mg+2]
SELFIES: [Cl-1].[Cl-1].[Mg+2]
InChI: InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2
Topological polar surface area: 0.0
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine.
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[oxido-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxymethyl]oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](COP(=O)([O-])O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch2][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1
Topological polar surface area: 435.0
XLogP: -10.1
The molecule is a member of the class of ureas obtained by formal condensation of the carboxy group of [3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamic acid with the amino group of 4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-amine. It is a member of ureas, a N-arylimidazole, a member of 1,3-thiazoles and a benzyl ether.
IUPAC name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea
SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(O)=Nc2nc(CCOCc3ccccc3)cs2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][Branch1][C][O][=N][C][=N][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring2][C]
InChI: InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)
Topological polar surface area: 109.0
XLogP: 5.9
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 11-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 11-hydroxyundecanoic acid and an oscr#18.
IUPAC name: 11-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C26H37NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h9-10,12-13,17-18,22-23,26-28H,2-8,11,14-16H2,1H3,(H,29,30)/t18-,22+,23+,26+/m0/s1
Topological polar surface area: 118.0
XLogP: 5.1
The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H](N=C(O)[C@H](Cc1cscn1)N=C(O)CN)C(O)=NCC(O)=N[C@@H](Cc1ccncc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C69H106N20O28S/c1-33(80-65(111)44(83-48(93)25-72)23-36-31-118-32-79-36)59(105)75-26-51(96)84-43(22-35-16-19-74-20-17-35)66(112)86-39(9-8-37(24-71)116-69-58(104)57(103)56(102)46(30-90)117-69)61(107)77-28-49(94)81-41(11-14-53(98)99)63(109)85-40(10-13-47(73)92)62(108)78-29-52(97)89-21-5-7-45(89)67(113)87-38(6-3-4-18-70)60(106)76-27-50(95)82-42(12-15-54(100)101)64(110)88-55(34(2)91)68(114)115/h16-17,19-20,31-34,37-46,55-58,69,90-91,102-104H,3-15,18,21-30,70-72H2,1-2H3,(H2,73,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1
Topological polar surface area: 805.0
XLogP: -17.5
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy groups of N-oleoyl-L-glutamic acid. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-alpha-amino acid anion. It is a conjugate base of a N-oleoyl-L-glutamic acid.
IUPAC name: (2S)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioate
SMILES: CCCCCCCC/C=C\CCCCCCCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-2/b10-9-/t20-/m0/s1
Topological polar surface area: 109.0
XLogP: 7.8
The molecule is a flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has a role as a plant metabolite. It is a flavone C-glycoside, a polyphenol, a monomethoxyflavone and a trihydroxyflavone. It derives from an isoscoparin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=Branch1][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O][=C][C][=C][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
Topological polar surface area: 301.0
XLogP: 0.3
The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an aromatic ether and a benzanilide fungicide.
IUPAC name: 2-methyl-N-(3-propan-2-yloxyphenyl)benzamide
SMILES: Cc1ccccc1C(O)=Nc1cccc(OC(C)C)c1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
Topological polar surface area: 38.3
XLogP: 3.7
The molecule is a monoalkyl phosphate that is pentane substituted at positions 3 and 4 by oxo groups, at position 2 by a hydroxy group and at position 1 by a phosphooxy group (the S-enantiomer). It is a monoalkyl phosphate, an alpha-diketone, a secondary alcohol and a secondary alpha-hydroxy ketone. It is a conjugate acid of a (2S)-2-hydroxy-3,4-diketopentyl phosphate(2-).
IUPAC name: [(2S)-2-hydroxy-3,4-dioxopentyl] dihydrogen phosphate
SMILES: CC(=O)C(=O)[C@@H](O)COP(=O)(O)O
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.8
The molecule is a diterpenoid isolated from Ajuga bracteosa. It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a furofuran, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][=C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C][C][C@][Ring2][Ring1][Branch2][C][O][Ring1][Ring1]
InChI: InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
Topological polar surface area: 83.6
XLogP: 3.1
The molecule is a tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid.
IUPAC name: (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 8.4
The molecule is the polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units. It is an organophosphate oxoanion and a member of poly(ribitol phosphate)s. It is a conjugate base of a poly(ribitol phosphate).
IUPAC name: [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES: O=P([O-])(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-1/t3-,4+,5-/m0/s1
Topological polar surface area: 151.0
XLogP: -4.2
The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of glycine with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a glycine derivative and a hydroxamic acid.
IUPAC name: 2-amino-N-hydroxyacetamide
SMILES: NCC(O)=NO
SELFIES: [N][C][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)
Topological polar surface area: 75.4
XLogP: -1.9
The molecule is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.
IUPAC name: [(E)-2-oxopent-3-enyl] 2,4-dihydroxy-6-methylbenzoate
SMILES: C/C=C/C(=O)COC(=O)c1c(C)cc(O)cc1O
SELFIES: [C][/C][=C][/C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C13H14O5/c1-3-4-9(14)7-18-13(17)12-8(2)5-10(15)6-11(12)16/h3-6,15-16H,7H2,1-2H3/b4-3+
Topological polar surface area: 83.8
XLogP: 2.6
The molecule is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.
IUPAC name: 2-nitro-9H-fluorene
SMILES: O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
Topological polar surface area: 45.8
XLogP: 3.7