introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cobyrinic acid a,c diamide. It is a conjugate acid of a cob(II)yrinic acid a,c diamide(4-).
IUPAC name: 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid;cobalt(2+)
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.[Co+2]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O].[Co+2]
InChI: InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
Topological polar surface area: 311.0
The molecule is a glycosylmannose that is D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a D-mannopyranose.
IUPAC name: (3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: OC[C@@H](O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H22O11/c13-1-3(15)9-6(17)7(18)12(22-9)23-10-5(16)4(2-14)21-11(20)8(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10+,11?,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is a tetrachlorobiphenyl that is biphenyl in which one of the phenyl groups is substituted by chlorines at positions 2, 3, 5, and 6. It is a tetrachlorobiphenyl and a tetrachlorobenzene.
IUPAC name: 1,2,4,5-tetrachloro-3-phenylbenzene
SMILES: Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl
SELFIES: [Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][Cl]
InChI: InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H
Topological polar surface area: 0.0
XLogP: 5.9
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units and protonation of the free amino group on the glucosamine of heparan sulfate alpha-D-glucosaminide; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion and an ionic polymer. It is a conjugate base of a heparan sulfate alpha-D-glucosaminide.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]3COS(=O)(=O)[O-])O[C@H]2C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O-1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]
InChI: InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
Topological polar surface area: 463.0
XLogP: -10.2
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-phenylalanine. It derives from a L-histidine and a L-phenylalanine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
SMILES: N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N4O3/c16-12(7-11-8-17-9-18-11)14(20)19-13(15(21)22)6-10-4-2-1-3-5-10/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.7
The molecule is a diterpenyl phosphate that is the O-diphospho derivative of (5S,9S,10S,13E)-labda-7,13-dien-15-ol. It is a diterpenyl phosphate and a labdane diterpenoid. It is a conjugate acid of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate(3-).
IUPAC name: [(E)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1
Topological polar surface area: 113.0
XLogP: 3.6
The molecule is a hydroxyisoflavanone that is dihydrogenistein in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, a hydroxyisoflavanone and a monosaccharide derivative. It derives from a dihydrogenistein.
IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2OCC1c1ccc(O)cc1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring2][Ring1][Ring1][O][C][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2/t12?,15-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 166.0
XLogP: 0.8
The molecule is a substituted aniline that is 3-nitroanisole in which the hydrogen para to the methoxy group is replaced by an amino group. It is a member of 3-nitroanisoles and a substituted aniline.
IUPAC name: 4-methoxy-2-nitroaniline
SMILES: COc1ccc(N)c([N+](=O)[O-])c1
SELFIES: [C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
Topological polar surface area: 81.1
XLogP: 1.9
The molecule is the trans,trans-stereoisomer of farnesyl diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans-farnesyl diphosphate(3-).
IUPAC name: phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
Topological polar surface area: 113.0
XLogP: 2.6
The molecule is a sesquiterpene lactone with formula C15H22O3 that is isolated from Viola yedoensis and Aristolochia versicolor. It has a role as a plant metabolite. It is a sesquiterpene lactone, a secondary alcohol, an olefinic compound, an oxabicycloalkane and a germacrane sesquiterpenoid.
IUPAC name: (1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
SMILES: C=C(C)[C@H]1C/C=C(\C)[C@@H](O)CC[C@@H]2C[C@H]1OC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][C][C@@H1][C][C@H1][Ring1][N][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4+/t11-,12-,13+,14-/m1/s1
Topological polar surface area: 46.5
XLogP: 2.5
The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of amino group of L-glutamic 5-semialdehyde with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde and a succinic acid. It is a conjugate acid of a N-succinyl-L-glutamic 5-semialdehyde(2-).
IUPAC name: (2S)-2-(3-carboxypropanoylamino)-5-oxopentanoic acid
SMILES: O=CCC[C@H](N=C(O)CCC(=O)O)C(=O)O
SELFIES: [O][=C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1
Topological polar surface area: 121.0
XLogP: -1.6
The molecule is a member of the class of aromatic amides obtained by formal condensation of the carboxy group of 4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxylic acid with the amino group of amino(2-thienyl)acetonitrile. It is an aromatic amide, an aromatic amine, a secondary amino compound, a member of 1,3-thiazoles, a member of thiophenes and a nitrile.
IUPAC name: N-[cyano(thiophen-2-yl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide
SMILES: CCN=c1[nH]c(CC)c(C(O)=NC(C#N)c2cccs2)s1
SELFIES: [C][C][N][=C][NH1][C][Branch1][Ring1][C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=N][C][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1][S][Ring2][Ring1][C]
InChI: InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)
Topological polar surface area: 134.0
XLogP: 3.3
The molecule is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.
IUPAC name: (1R,12R,15R,16S,19R)-6-(dimethylamino)-16-hydroxy-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
SMILES: CN(C)C1COC2C3=C[C@H]4OC(=O)[C@@]5(C)[C@@H](O)CC[C@](C)(C3CCC21C)[C@@H]45
SELFIES: [C][N][Branch1][C][C][C][C][O][C][C][=C][C@H1][O][C][=Branch1][C][=O][C@@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][=C][C][Ring1][#C][C][C][C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1
Topological polar surface area: 59.0
XLogP: 2.0
The molecule is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. It is a 2-chloro-4-carboxymethylenebut-2-en-1,4-olide and a chlorodienelactone. It derives from a trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of a trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-).
IUPAC name: (2Z)-2-(4-chloro-5-oxofuran-2-ylidene)acetic acid
SMILES: O=C(O)/C=C1/C=C(Cl)C(=O)O1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][Branch1][C][Cl][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-
Topological polar surface area: 63.6
XLogP: 0.9
The molecule is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate.
IUPAC name: (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
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-1]
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)/p-1/b6-5+,10-7+/t15-/m1/s1
Topological polar surface area: 77.4
XLogP: 2.3
The molecule is a L-histidine derivative in which the methyl group is at N(tele)-position. It has a role as a human metabolite. It is a L-histidine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
SMILES: Cn1cnc(C[C@H](N)C(=O)O)c1
SELFIES: [C][N][C][=N][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Topological polar surface area: 81.1
XLogP: -3.3
The molecule is an organic cation obtained by protonation of the five amino groups of nebramycin 5'. It is an ammonium ion derivative and an organic cation. It derives from a tobramycin(5+). It is a conjugate acid of a nebramycin 5'.
IUPAC name: [(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2R,3R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-6-(carbamoyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]azanium
SMILES: N=C(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O
SELFIES: [N][=C][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][NH3+1][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch2][NH3+1][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring2][Ring1][Ring1][NH3+1][C@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
Topological polar surface area: 308.0
XLogP: -6.8
The molecule is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
IUPAC name: [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(O)nc4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][=N][O][C@H1][C][C@H1][Branch2][N][N][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][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][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Branch2][N][C][=Branch1][C][=O][N][=C][Ring2][=Branch2][Ring1][O]
InChI: InChI=1S/C60H79N12O40P5/c1-25-13-67(55(81)61-49(25)75)43-7-31(74)38(103-43)20-97-113(87,88)109-33-9-45(69-15-27(3)51(77)63-57(69)83)105-40(33)22-99-115(91,92)111-35-11-47(71-17-29(5)53(79)65-59(71)85)107-42(35)24-101-117(95,96)112-36-12-48(72-18-30(6)54(80)66-60(72)86)106-41(36)23-100-116(93,94)110-34-10-46(70-16-28(4)52(78)64-58(70)84)104-39(34)21-98-114(89,90)108-32-8-44(102-37(32)19-73)68-14-26(2)50(76)62-56(68)82/h13-18,31-48,73-74H,7-12,19-24H2,1-6H3,(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,61,75,81)(H,62,76,82)(H,63,77,83)(H,64,78,84)(H,65,79,85)(H,66,80,86)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
Topological polar surface area: 671.0
XLogP: -9.5
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.
IUPAC name: [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate
SMILES: C[C@@]12[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O
SELFIES: [C][C@@][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C@][Branch1][C][C][Branch1][=N][/C][=C][/C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Ring2][Ring2][Ring1][C][C][=C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][O]
InChI: InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1
Topological polar surface area: 132.0
XLogP: 3.7
The molecule is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
Topological polar surface area: 92.4
XLogP: -1.7
The molecule is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid.
IUPAC name: (E)-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1
Topological polar surface area: 161.0
XLogP: 2.4
The molecule is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine.
IUPAC name: 2-[carboxymethyl(2-hydroxyethyl)amino]acetic acid
SMILES: O=C(O)CN(CCO)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
Topological polar surface area: 98.1
XLogP: -3.5
The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has a role as a lichen metabolite, an apoptosis inducer, an antineoplastic agent and an antimicrobial agent. It is a member of depsidones, an organic heterotricyclic compound, an aldehyde, an organochlorine compound, a member of phenols and an aromatic ether.
IUPAC name: 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILES: COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3
Topological polar surface area: 82.1
XLogP: 4.3