introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tyrosyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(28)34-15-12(6-32-35(29,30)31)33-18(14(15)27)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-27H,5-6,20H2,(H2,21,22,23)(H2,29,30,31)/t11-,12+,14+,15+,18+/m0/s1
Topological polar surface area: 238.0
XLogP: -4.5
The molecule is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-7-yl]oxane-3,4,5-triol
SMILES: CC(C)=CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][N][=C][N][Branch2][Ring1][Ring2][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][Ring1][Ring2][=Ring1][S]
InChI: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1
Topological polar surface area: 146.0
XLogP: -0.4
The molecule is a carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of 1,3-thiazoles, an imidazolidine-2,4-dione, an aromatic ketone and a secondary carboxamide.
IUPAC name: (2S,3S)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
SMILES: CCC(=O)c1csc(N=C(O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)[C@@H](c3ccc(OCCO)cc3)N=C2O)n1
SELFIES: [C][C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring2][S][N][=C][Branch1][C][O][C@H1][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2][N][=C][Ring1][S][O][=N][Ring2][Ring2][C]
InChI: InChI=1S/C27H28N4O6S/c1-3-21(33)20-15-38-26(28-20)30-24(34)23(16(2)17-7-5-4-6-8-17)31-25(35)22(29-27(31)36)18-9-11-19(12-10-18)37-14-13-32/h4-12,15-16,22-23,32H,3,13-14H2,1-2H3,(H,29,36)(H,28,30,34)/t16-,22+,23-/m0/s1
Topological polar surface area: 166.0
XLogP: 3.2
The molecule is a non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. It is a fluorophenol, a non-proteinogenic L-alpha-amino acid and a member of catechols. It derives from a L-dopa.
IUPAC name: (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.0
The molecule is a docosanoid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate.
IUPAC name: (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosa-4,7,10,13,15-pentaenoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.7
The molecule is a scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 23-acetoxy-12-epi-deoxoscalarin.
IUPAC name: [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][C][C@][Branch1][C][C][C@@H1][Ring1][=N][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][C][=Branch1][Branch2][=C][C][C@@H1][Ring1][=N][Ring1][#Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C27H42O5/c1-16(28)32-15-27-11-6-10-24(2,3)18(27)9-12-25(4)19-8-7-17-14-31-23(30)22(17)26(19,5)21(29)13-20(25)27/h7,18-23,29-30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,22+,23+,25-,26+,27+/m0/s1
Topological polar surface area: 76.0
XLogP: 4.5
The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a member of monochlorobenzenes, a cyanopyridine, a member of pyrrolidin-2-ones, an organofluorine compound, a tertiary carboxamide and a secondary carboxamide.
IUPAC name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(O)=NC2CC(F)(F)C2)c2ccccc2Cl)c1
SELFIES: [N][#C][C][=C][C][=N][C][Branch2][Branch1][O][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C@H1][Branch2][Ring1][C][C][Branch1][C][O][=N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
Topological polar surface area: 119.0
XLogP: 3.4
The molecule is the cationic form of a C5 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
IUPAC name: (2Z)-1-ethyl-2-[(2E,4Z)-5-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
SMILES: CCN1C(=CC=CC=CC2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
SELFIES: [C][C][N][C][=Branch2][Ring1][O][=C][C][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C29H35N2/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2/h9-21H,7-8H2,1-6H3/q+1
Topological polar surface area: 6.2
XLogP: 6.9
The molecule is an isocyanate having a 2-methoxy-4-nitrophenyl group attached to the nitrogen. It has a role as a hapten. It is a member of isocyanates and a member of 3-nitroanisoles.
IUPAC name: 1-isocyanato-2-methoxy-4-nitrobenzene
SMILES: COc1cc([N+](=O)[O-])ccc1N=C=O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][=C][=O]
InChI: InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3
Topological polar surface area: 84.5
XLogP: 2.5
The molecule is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-leucine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-leucine and a 3-aminoalanine.
IUPAC name: (2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILES: COC(=O)/C=C/C(O)=NCC(N)C(O)=N[C@@H](CC(C)C)C(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][O][=N][C][C][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9?,10-/m0/s1
Topological polar surface area: 148.0
XLogP: -2.4
The molecule is inorganic nitrate salt of calcium. It has a role as a fertilizer. It is an inorganic nitrate salt and a calcium salt. It contains a calcium(2+).
IUPAC name: calcium;dinitrate
SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Ca+2]
InChI: InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1
Topological polar surface area: 126.0
The molecule is a glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has a role as a bacterial metabolite and a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a glycinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] 2-aminoacetate
SMILES: NCC(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [N][C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C12H17N6O8P/c13-1-6(19)26-9-5(2-24-27(21,22)23)25-12(8(9)20)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2,13H2,(H2,14,15,16)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1
Topological polar surface area: 218.0
XLogP: -6.1
The molecule is an 2,3-trans-enoyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,5Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a (2E,5Z)-tetradecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(2E,5Z)-tetradeca-2,5-dienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\C/C=C/C(=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][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/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 400.0
XLogP: -0.5
The molecule is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has a role as a human metabolite. It is a bile acid, a 7alpha-hydroxy steroid, a 3beta-hydroxy steroid and a dihydroxy-5beta-cholanic acid. It is a conjugate acid of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oate.
IUPAC name: (4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.9
The molecule is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin.
IUPAC name: (2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: C[C@@H]1Nc2[nH]c(=N)nc([O-])c2N[C@H]1[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)[O-])C([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)[C@@H](O)[C@H]2O)cc1
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O-1][C][=Ring1][Branch2][N][C@H1][Ring1][N][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch2][=Branch1][#Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C][=C][Ring2][Ring2][=C]
InChI: InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1
Topological polar surface area: 431.0
XLogP: -2.3
The molecule is a sphingoid that is sphingosine having an additional trans-double bond at position 8. It has a role as a mouse metabolite. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,8E-dienine(1+).
IUPAC name: (2S,3R,4E,8E)-2-aminooctadeca-4,8-diene-1,3-diol
SMILES: CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/b11-10+,15-14+/t17-,18+/m0/s1
Topological polar surface area: 66.5
XLogP: 4.4
The molecule is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of a N-acetyl-L-2-aminoadipate semialdehyde.
IUPAC name: (2S)-2-acetamido-6-oxohexanoic acid
SMILES: CC(O)=N[C@@H](CCCC=O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1
Topological polar surface area: 83.5
XLogP: -0.9
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. It derives from an orotate. It is a conjugate base of a dihydroorotic acid.
IUPAC name: 2,6-dioxo-1,3-diazinane-4-carboxylate
SMILES: O=C(O)C1CC([O-])=NC(O)=N1
SELFIES: [O][=C][Branch1][C][O][C][C][C][Branch1][C][O-1][=N][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1
Topological polar surface area: 98.3
XLogP: -0.9
The molecule is a triazole insecticide that is 1H-1,2,4-triazole which is substituted at positions 1, 3, and 5 by N,N-dimethylaminocarbonyl, tert-butyl, and (2-ethoxy-2-oxoethyl)sulfanediyl groups, respectively. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a triazole insecticide, an aryl sulfide and an ethyl ester. It derives from a hydride of a 1H-1,2,4-triazole.
IUPAC name: ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES: CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C
SELFIES: [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C]
InChI: InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
Topological polar surface area: 103.0
XLogP: 2.7
The molecule is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 14-hydroxypalmitate.
IUPAC name: 14-hydroxyhexadecanoic acid
SMILES: CCC(O)CCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
Topological polar surface area: 57.5
XLogP: 5.4
The molecule is a nitroso compound that is N-acetyl-D-penicillamine in which the sulfanyl hydrogen is replaced by a nitroso group. It has a role as a nitric oxide donor and a vasodilator agent. It is a nitroso compound and a nitrosothio compound. It derives from a N-acetyl-D-penicillamine.
IUPAC name: (2S)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
SMILES: CC(O)=N[C@@H](C(=O)O)C(C)(C)SN=O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][N][=O]
InChI: InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
Topological polar surface area: 121.0
XLogP: -0.3
The molecule is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer). It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
IUPAC name: (1R,3aR,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 8.9
The molecule is an N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1R,2S configuration and the fluoroethyl substituent has R configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. It has a role as a herbicide and a cellulose synthesis inhibitor.
IUPAC name: 2-N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
SMILES: Cc1ccc2c(c1)[C@H](N=c1[nH]c([C@@H](C)F)nc(=N)[nH]1)[C@@H](C)C2
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring2][N][=C][NH1][C][Branch1][=Branch1][C@@H1][Branch1][C][C][F][=N][C][=Branch1][C][=N][NH1][Ring1][#Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10+,13+/m0/s1
Topological polar surface area: 76.7
XLogP: 3.2
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 2-fluorophenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide, a member of monofluorobenzenes and a substituted aniline.
IUPAC name: N-[3-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]phenyl]acetamide
SMILES: CC(O)=Nc1cccc(N=c2[nH]c(-c3ccccc3F)nc3ccccc23)c1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][C][Branch2][Ring1][O][N][=C][NH1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H17FN4O/c1-14(28)24-15-7-6-8-16(13-15)25-22-18-10-3-5-12-20(18)26-21(27-22)17-9-2-4-11-19(17)23/h2-13H,1H3,(H,24,28)(H,25,26,27)
Topological polar surface area: 66.9
XLogP: 4.4
The molecule is a phenylethylamine having the phenyl substituent at the 2-position. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a phenylethylamine, an aralkylamine and an alkaloid. It is a conjugate base of a 2-phenylethanaminium.
IUPAC name: 2-phenylethanamine
SMILES: NCCc1ccccc1
SELFIES: [N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Topological polar surface area: 26.0
XLogP: 1.4
The molecule is a hydroxycoumarin that is 6-methoxycoumarin in which the hydrogens at positions 7 and 8 have been replaced by hydroxy groups. It has a role as an Arabidopsis thaliana metabolite, an antimicrobial agent, an apoptosis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, a hepatoprotective agent, an antibacterial agent and a hypoglycemic agent. It is a hydroxycoumarin and an aromatic ether.
IUPAC name: 7,8-dihydroxy-6-methoxychromen-2-one
SMILES: COc1cc2ccc(=O)oc2c(O)c1O
SELFIES: [C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][O]
InChI: InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
Topological polar surface area: 76.0
XLogP: 1.2