introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. It derives from a beta-D-glucose and a trans-sinapic acid.
IUPAC name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][Ring2][/C][=C][/C][=Branch1][C][=O][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][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1
Topological polar surface area: 200.0
XLogP: 1.9
The molecule is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by an N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-L-threonylleucinyl group. It is a proteasome inhibitor isolated from Streptomyces sp. TC 1087. It has a role as an antimicrobial agent, a proteasome inhibitor and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol and a dicarboxylic acid diamide.
IUPAC name: (2S)-N'-[(2S,3R)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-methylpropanediamide
SMILES: CC(C)CC(N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](C)C(=N)O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1
SELFIES: [C][C][Branch1][C][C][C][C][Branch2][Ring2][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=N][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][C][O][Ring1][Branch1]
InChI: InChI=1S/C21H36N4O9/c1-9(2)6-13(16(29)21(7-26)8-34-21)23-19(32)14(11(4)27)25-20(33)15(12(5)28)24-18(31)10(3)17(22)30/h9-15,26-28H,6-8H2,1-5H3,(H2,22,30)(H,23,32)(H,24,31)(H,25,33)/t10-,11+,12+,13?,14-,15-,21?/m0/s1
Topological polar surface area: 221.0
XLogP: -2.3
The molecule is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxybenzoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxybenzoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc([O-])c1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 421.0
XLogP: -4.7
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](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)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20?,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a cholestanoid that is cholesta-5,24-diene substituted by a beta-hydroxy group at position 3. It is an intermediate metabolite obtained during the synthesis of cholesterol. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[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][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][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/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.3
The molecule is a hydroxy fatty acid that is caprylic (octanoic) acid substituted by a hydroxy group at position 2. It derives from an octanoic acid. It is a conjugate acid of a 2-hydroxyoctanoate.
IUPAC name: 2-hydroxyoctanoic acid
SMILES: CCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Topological polar surface area: 57.5
XLogP: 2.0
The molecule is a peptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3 It is a conjugate base of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine.
IUPAC name: (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-6-azaniumylheptanedioate
SMILES: CC([O-])=N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCC(N)C(=O)O)C(=O)O)C(=O)O)[C@@H](N=C(C)[O-])C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][C@H1][Branch2][Branch1][Branch2][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][Branch1][C][O][O][C@@H1][Ring2][Ring2][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1
Topological polar surface area: 432.0
XLogP: -6.4
The molecule is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: (5Z,8Z,11Z)-13-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
SMILES: CCCCC[C@@H]1O[C@@H]1C(O)/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17?,18-,20+/m0/s1
Topological polar surface area: 72.9
XLogP: 4.8
The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is a conjugate base of a gammaGluCys(IAN)Gly.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-[cyano(1H-indol-3-yl)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N#CC(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring1][P][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1/t13-,15-,16?/m0/s1
Topological polar surface area: 231.0
XLogP: -1.2
The molecule is an inorganic nitrate salt consisting of chromium and nitrate in which the ratio of chromium (in the +3 oxidation state) to nitrate is 1:3 It is an inorganic nitrate salt and a chromium coordination entity. It contains a chromium(3+).
IUPAC name: chromium(3+);trinitrate
SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+3]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Cr+3]
InChI: InChI=1S/Cr.3NO3/c;3*2-1(3)4/q+3;3*-1
Topological polar surface area: 189.0
The molecule is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@@H]1O
SELFIES: [N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C12H21NO14S/c13-3-4(14)8(2(25-11(3)20)1-24-28(21,22)23)26-12-7(17)5(15)6(16)9(27-12)10(18)19/h2-9,11-12,14-17,20H,1,13H2,(H,18,19)(H,21,22,23)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
Topological polar surface area: 264.0
XLogP: -7.4
The molecule is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(ethylene terephthalate) polymer. It is a conjugate base of a poly(ethylene terephthalate) polymer.
IUPAC name: 4-(2-hydroxyethoxycarbonyl)benzoate
SMILES: O=C([O-])c1ccc(C(=O)OCCO)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][O][C][=C][Ring1][N]
InChI: InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1
Topological polar surface area: 86.7
XLogP: 1.3
The molecule is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite.
IUPAC name: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
SELFIES: [C][O][C@H1][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][O][C@H1][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring2][Ring1][O][C][Branch1][C][O][=C][Ring2][Ring1][S][C][=Branch1][C][=O][C@H1][Ring2][Ring2][Branch1][O][C@H1][C][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][O][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring1][N]
InChI: InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
Topological polar surface area: 358.0
XLogP: 0.6
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid.
IUPAC name: 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate
SMILES: O=C([O-])C(=O)C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1]
InChI: InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/p-1/t4-,5+,7+,8-/m0/s1
Topological polar surface area: 90.0
XLogP: 0.1
The molecule is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,R)-fenoxanil.
IUPAC name: (2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(C)[C@@](C)(C#N)N=C(O)[C@H](C)Oc1ccc(Cl)cc1Cl
SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][#N][N][=C][Branch1][C][O][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15+/m0/s1
Topological polar surface area: 62.1
XLogP: 4.5
The molecule is a member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has a role as a mouse metabolite. It is a member of phenols and a member of benzyl alcohols.
IUPAC name: 4-(1-hydroxyethyl)phenol
SMILES: CC(O)c1ccc(O)cc1
SELFIES: [C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3
Topological polar surface area: 40.5
XLogP: 0.2
The molecule is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid.
IUPAC name: 2-(3,5-dihydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1cc(O)cc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)
Topological polar surface area: 77.8
XLogP: 0.7
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3Z,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
IUPAC name: 6-[(1E,3Z,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILES: COc1cc(/C=C/C(C)=C\C(C)=C\c2ccccc2)oc(=O)c1
SELFIES: [C][O][C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][Branch1][C][C][=C][\C][Branch1][C][C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11-,16-12+
Topological polar surface area: 35.5
XLogP: 5.3
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of palmitoleic acid. It has a role as an anti-inflammatory agent. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(monounsaturated fatty acyl)ethanolamine and a N-acylethanolamine 16:1. It derives from a palmitoleic acid.
IUPAC name: (Z)-N-(2-hydroxyethyl)hexadec-9-enamide
SMILES: CCCCCC/C=C\CCCCCCCC(O)=NCCO
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][O]
InChI: InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7-
Topological polar surface area: 49.3
XLogP: 5.3
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which five methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a conjugate acid of a precorrin-5(8-) and a precorrin-5(7-).
IUPAC name: 3-[(2S,3S,4Z,7S,11S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-3,10,15,21-tetrahydrocorrin-3-yl]propanoic acid
SMILES: CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)C[C@]3(C)N=C(CC4=NC1=C(CC(=O)O)[C@@]4(C)CCC(=O)O)C(CCC(=O)O)=C3CC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][N][/C][=Branch2][#Branch1][=Branch2][=C][\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C@][Branch1][C][C][N][=C][Branch2][Ring1][=C][C][C][=N][C][Ring2][Ring1][N][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Branch1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1
Topological polar surface area: 365.0
XLogP: -2.5
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone.
IUPAC name: (1R,7R,10S,11S)-7-hydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,5-diene-4,14-dione
SMILES: CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O
SELFIES: [C][C][Branch1][C][C][C][=C][C@][Branch1][C][O][C][C][C@H1][C@][Branch1][C][C][C][C][C][C@][Ring1][#Branch1][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][Ring1][S][=C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C20H26O4/c1-12(2)13-10-19(23)8-5-15-18(3)6-4-7-20(15,17(22)24-11-18)16(19)9-14(13)21/h9-10,12,15,23H,4-8,11H2,1-3H3/t15-,18+,19+,20+/m0/s1
Topological polar surface area: 63.6
XLogP: 2.3
The molecule is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.
IUPAC name: [(1S,2R,3S,4S,5R,6S)-4-azaniumyl-2-(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl] phosphate
SMILES: N=C(N)N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O
SELFIES: [N][=C][Branch1][C][N][N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1
Topological polar surface area: 227.0
XLogP: -8.4
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite.
IUPAC name: 2,4-dihydroxy-6-methylbenzaldehyde
SMILES: Cc1cc(O)cc(O)c1C=O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=O]
InChI: InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3
Topological polar surface area: 57.5
XLogP: 1.6
The molecule is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is an oxo seco-steroid, a member of phenols, a 7-oxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate.
IUPAC name: (2S)-2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoic acid
SMILES: Cc1ccc(O)cc1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H]([C@H](C)C(=O)O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@@H1][Branch1][#Branch2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C@@H1][Ring1][S][Ring1][O]
InChI: InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,22+/m0/s1
Topological polar surface area: 74.6
XLogP: 4.5