introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a pentacosanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-14-methyl-2-(pentacosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCC(C)CC
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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C47H95N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(51)48-45(43-55-56(52,53)54-42-41-49(4,5)6)46(50)39-36-33-30-28-27-29-32-35-38-44(3)8-2/h36,39,44-46,50H,7-35,37-38,40-43H2,1-6H3,(H-,48,51,52,53)/b39-36+/t44?,45-,46+/m0/s1
Topological polar surface area: 108.0
XLogP: 16.3
The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of cephalexin. It is a conjugate base of a cephalexin.
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])[C@H](N)c3ccccc3)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1
Topological polar surface area: 141.0
XLogP: 1.3
The molecule is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.
IUPAC name: methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-3-hydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=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]
InChI: InChI=1S/C20H35NO12/c1-10-13(21-9-23)18(33-20-16(27)15(26)14(25)11(8-22)32-20)17(28)19(31-10)30-7-5-3-4-6-12(24)29-2/h9-11,13-20,22,25-28H,3-8H2,1-2H3,(H,21,23)/t10-,11-,13-,14-,15+,16+,17+,18+,19+,20-/m1/s1
Topological polar surface area: 194.0
XLogP: -2.2
The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-myristoyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-myristoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1
Topological polar surface area: 119.0
XLogP: 3.8
The molecule is conjugate base of 4-methylene-L-glutamic acid. It is a conjugate base of a 4-methylene-L-glutamic acid. It is a conjugate acid of a 4-methylene-L-glutamate(2-).
IUPAC name: (2S)-2-azaniumyl-4-methylidenepentanedioate
SMILES: C=C(C[C@H](N)C(=O)O)C(=O)[O-]
SELFIES: [C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1
Topological polar surface area: 108.0
XLogP: -1.6
The molecule is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol that is the active R-enantiomer of diniconazole. A fungicide used to control a range of diseases including mildew, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a (1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole antifungal agent and a conazole fungicide. It is an enantiomer of a (S)-diniconazole.
IUPAC name: (E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
SMILES: CC(C)(C)[C@@H](O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][/C][=Branch1][=C][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1
Topological polar surface area: 50.9
XLogP: 4.2
The molecule is a 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has a role as a metabolite and a mouse metabolite. It is a tautomer of a cis-4-hydroxy-D-proline zwitterion.
IUPAC name: (2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@H]1C[C@@H](O)CN1
SELFIES: [O][=C][Branch1][C][O][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
Topological polar surface area: 69.6
XLogP: -3.3
The molecule is trianion of (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate. It is a tautomer of a (7,8-dihydropterin-6-yl)methyl diphosphate(3-).
IUPAC name: [(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2c([nH]1)NCC(COP(=O)(O)OP(=O)([O-])[O-])=N2
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][=N][Ring1][P]
InChI: InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3
Topological polar surface area: 214.0
XLogP: -4.4
The molecule is a monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has a role as a plant metabolite, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a 4-hydroxybenzoate ester, an O-acyl carbohydrate, a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol and a monoterpene glycoside.
IUPAC name: [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
SMILES: C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@][C][C@@][Branch1][C][O][O][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch1][O][C@@H1][O][C@H1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Topological polar surface area: 191.0
XLogP: 0.3
The molecule is an alpha-amino acid ester that is the methyl ester of histidine. It has a role as a metabolite. It is an alpha-amino acid ester, a histidine derivative and a methyl ester.
IUPAC name: methyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILES: COC(=O)C(N)Cc1cnc[nH]1
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)
Topological polar surface area: 81.0
XLogP: -0.6
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxychol-5-en-24-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][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/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 421.0
XLogP: -0.3
The molecule is a branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers.
IUPAC name: 2,3-dimethylbutanoic acid
SMILES: CC(C)C(C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
Topological polar surface area: 37.3
XLogP: 1.6
The molecule is a C6 alkane-alpha,omega-diamine. It has a role as a human xenobiotic metabolite. It derives from a hydride of a hexane.
IUPAC name: hexane-1,6-diamine
SMILES: NCCCCCCN
SELFIES: [N][C][C][C][C][C][C][N]
InChI: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
Topological polar surface area: 52.0
XLogP: -0.2
The molecule is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is a conjugate base of a digitoxin.
IUPAC name: 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]furan-2-olate
SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](c7coc([O-])c7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
SELFIES: [C][C@H1][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C][C@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][O][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-47H,6-13,15-18H2,1-5H3/p-1/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
Topological polar surface area: 193.0
XLogP: 4.1
The molecule is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Branch1][O][C@@][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][Ring2][Ring1][Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][=C][O]
InChI: InChI=1S/C36H59N3O28/c1-10(45)37-19-12(47)4-36(34(59)60,67-30-23(52)15(6-41)62-32(26(30)55)63-27-17(8-43)61-31(56)21(25(27)54)38-11(2)46)66-29(19)24(53)16(7-42)64-35(33(57)58)3-13(48)20(39-18(50)9-44)28(65-35)22(51)14(49)5-40/h12-17,19-32,40-44,47-49,51-56H,3-9H2,1-2H3,(H,37,45)(H,38,46)(H,39,50)(H,57,58)(H,59,60)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1
Topological polar surface area: 510.0
XLogP: -10.3
The molecule is an O-acyl-D-carnitine in which the acyl group is specified as (11E)-octadecenoyl. It has a role as a human xenobiotic metabolite. It is an O-octadecenoylcarnitine and an O-acyl-D-carnitine. It derives from a trans-vaccenic acid.
IUPAC name: (3S)-3-[(E)-octadec-11-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h10-11,23H,5-9,12-22H2,1-4H3/b11-10+/t23-/m0/s1
Topological polar surface area: 66.4
XLogP: 7.9
The molecule is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
IUPAC name: 6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one
SMILES: CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@@H]5c6c(cc(O)c7c(=O)c8ccc(O)c(O)c8oc67)O[C@H]5C(C)(C)O)c(O)c4oc23)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch2][#Branch1][Branch1][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][Ring2][O][C@@H1][C][=C][Branch2][Ring1][S][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][C][=Ring1][=N][O][C@H1][Ring2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=C][Ring2][Ring1][P][O][C][Ring2][Ring2][O][=Ring2][Ring2][=Branch1][O][Ring2][Ring2][S]
InChI: InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34-/m1/s1
Topological polar surface area: 202.0
XLogP: 5.5
The molecule is a one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. It has a role as a fumigant insecticide, a marine metabolite and an algal metabolite. It is a member of methyl halides, a member of bromomethanes and a bromohydrocarbon.
IUPAC name: bromomethane
SMILES: CBr
SELFIES: [C][Br]
InChI: InChI=1S/CH3Br/c1-2/h1H3
Topological polar surface area: 0.0
XLogP: 1.0
The molecule is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.
IUPAC name: (4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
SMILES: CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)/C=C/c1ccoc1
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][C][C][C@@][Ring1][=C][Branch1][C][O][/C][=C][/C][C][=C][O][C][=Ring1][Branch1]
InChI: InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1
Topological polar surface area: 50.4
XLogP: 3.6
The molecule is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of a N-benzoyl-D-arginine.
IUPAC name: (2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
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: 135.0
XLogP: 0.6
The molecule is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is a conjugate base of a 4-phospho-L-aspartic acid.
IUPAC name: (2S)-2-azaniumyl-4-oxo-4-phosphonatooxybutanoate
SMILES: N[C@@H](CC(=O)OP(=O)([O-])O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1
Topological polar surface area: 157.0
XLogP: -4.7
The molecule is a cyclosiloxane that is the octamethyl derivative of cyclotetrasiloxane. It is an organosilicon compound and a cyclosiloxane. It derives from a hydride of a cyclotetrasiloxane.
IUPAC name: 2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILES: C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
SELFIES: [C][Si][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Ring1][#C]
InChI: InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3
Topological polar surface area: 36.9
The molecule is a glycosylglucose consisting of two glucose units linked via a beta(1->4) bond. It has a role as a plant metabolite.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate base of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol.
IUPAC name: [(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h7-8,19,21-27,29-33H,2-6,9-18H2,1H3,(H,34,35)/p-1/b8-7-/t19-,21?,22-,23+,24-,25-,26?/m1/s1
Topological polar surface area: 206.0
XLogP: 1.9
The molecule is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. it is a mu-opioid receptor antagonist that is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, an antidote to opioid poisoning and a central nervous system depressant. It contains a naltrexone(1+).
IUPAC name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
SMILES: Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
SELFIES: [Cl].[O][=C][C][C][C@@][Branch1][C][O][C@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@][Ring1][N][Branch1][N][C][C][N][Ring1][=N][C][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][O][Ring1][N]
InChI: InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
Topological polar surface area: 70.0