introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetate.
IUPAC name: 2-(3-nitro-4-oxidophenyl)acetate
SMILES: O=C([O-])Cc1ccc([O-])c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2
Topological polar surface area: 109.0
XLogP: 2.2
The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
IUPAC name: 4-[(E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol
SMILES: Oc1ccc(/C=C/CCC(O)CCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][C][C][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+
Topological polar surface area: 80.9
XLogP: 3.8
The molecule is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.
IUPAC name: 1-nitropropane
SMILES: CCC[N+](=O)[O-]
SELFIES: [C][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
Topological polar surface area: 45.8
XLogP: 0.9
The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the acyl group is specified as tetradecanoyl (myristoyl) It is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a tetradecanoate ester. It is a conjugate acid of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
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][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1
Topological polar surface area: 143.0
XLogP: 3.2
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a thiocarbonyl compound, a nitrile, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
IUPAC name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILES: CN=C(O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
SELFIES: [C][N][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C][C][=C][Ring2][Ring1][O][F]
InChI: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
Topological polar surface area: 109.0
XLogP: 3.6
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-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-[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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][/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/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of FMNH(.). Major microspecies at pH 7.3 It is a conjugate base of a FMNH(.).
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc([O-])nc([O-])c1[N]2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][Branch1][C][O-1][=N][C][Branch1][C][O-1][=C][Ring1][Branch2][NH0][Ring2][Ring1][N]
InChI: InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1
Topological polar surface area: 196.0
XLogP: -2.6
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C14H25NO17S2/c1-4(17)15-7-8(18)11(5(2-16)29-13(7)21)31-14-10(20)9(19)12(32-34(25,26)27)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+/m1/s1
Topological polar surface area: 302.0
XLogP: -6.1
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,21Z,24Z,27Z,30Z)-hexatriaconta-2,21,24,27,30-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC/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][/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][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/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 400.0
XLogP: 9.1
The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.
IUPAC name: methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
SMILES: COC(=O)[C@@]1(OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4
SELFIES: [C][O][C][=Branch1][C][=O][C@@][Branch1][Ring1][O][C][C][C@H1][O][C@][Ring1][#Branch1][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P]
InChI: InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1
Topological polar surface area: 74.9
XLogP: 3.5
The molecule is the conjugate base of 5-hydroxyisouric acid. It is a urate(1-) and an oxopurine. It is a conjugate base of a 5-hydroxyisouric acid.
IUPAC name: 5-hydroxy-2,6-dioxo-3H-purin-8-olate
SMILES: O=C1N=C([O-])C2(O)NC(O)=NC2=N1
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][Branch1][C][O][N][C][Branch1][C][O][=N][C][Ring1][#Branch1][=N][Ring1][N]
InChI: InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1
Topological polar surface area: 126.0
XLogP: -1.4
The molecule is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
IUPAC name: (2E)-2-[(E)-3-(2-tert-butyl-7-diethylazaniumylidenechromen-4-yl)prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
SMILES: CCN(CC)c1ccc2c(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)[O-])cc(C(C)(C)C)[o+]c2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][=C][C][=C][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=O+1][C][Ring2][Ring2][Branch2][=C][Ring2][Ring2][N]
InChI: InChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1
Topological polar surface area: 184.0
XLogP: 4.0
The molecule is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an alkaloid, a member of isoquinolines, a member of acetamides and a member of piperidines.
IUPAC name: 1-[(7S,8aS)-5-[[(2S,6R)-6-[[(7S,8aS)-1-acetyl-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-5-yl]methyl]piperidin-2-yl]methyl]-7-methyl-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
SMILES: CC(=O)N1CCCC2=C(C[C@H]3CCC[C@@H](CC4=C5CCCN(C(C)=O)[C@H]5C[C@@H](C)C4)N3)C[C@H](C)C[C@@H]21
SELFIES: [C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch2][Ring2][#Branch1][C][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][C][=C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C][Ring1][=C][N][Ring2][Ring1][Branch1][C][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][P]
InChI: InChI=1S/C31H49N3O2/c1-20-14-24(28-10-6-12-33(22(3)35)30(28)16-20)18-26-8-5-9-27(32-26)19-25-15-21(2)17-31-29(25)11-7-13-34(31)23(4)36/h20-21,26-27,30-32H,5-19H2,1-4H3/t20-,21-,26-,27+,30-,31-/m0/s1
Topological polar surface area: 52.6
XLogP: 3.0
The molecule is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4S-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
IUPAC name: (3R,4S)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
SMILES: Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3[C@@H]2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C@@][Branch1][C][O][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1
Topological polar surface area: 90.2
XLogP: 1.3
The molecule is the tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA). It is a conjugate base of an EDTA(2-).
IUPAC name: 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3
Topological polar surface area: 164.0
XLogP: -3.9
The molecule is a hydroxy fatty acid anion that is the conjugate base of 3,16-dihydroxyhexadecanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It derives from a hexadecanoate. It is a conjugate base of a 3,16-dihydroxyhexadecanoic acid.
IUPAC name: 3,16-dihydroxyhexadecanoate
SMILES: O=C([O-])CC(O)CCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is an icosatetraenoic acid in which the double bonds are located at the 6-7, 8-9, 11-12, and 14-15 positions and have E, Z, Z, and Z geometry, respectively, and in which the pro-S hydrogen is substituted by a hydroperoxy group. It has a role as a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HPETE(1-).
IUPAC name: (5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 6'-phosphate; major species at pH 7.3. It is a conjugate base of a maltose 6'-phosphate.
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])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][=P][Branch1][C][O-1][Branch1][C][O-1][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/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1
Topological polar surface area: 242.0
XLogP: -6.5
The molecule is a linear amino hexasaccharide comprising a (1->3), (1->4), (1->3), (1->4), (1->3) sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=Branch2][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][P][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][N][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][=Branch1][#Branch2][O]
InChI: InChI=1S/C44H74N4O31/c1-11(55)45-21-29(63)25(59)15(5-49)70-40(21)78-37-27(61)17(7-51)71-43(32(37)66)76-35-20(10-54)74-42(23(31(35)65)47-13(3)57)79-38-28(62)18(8-52)72-44(33(38)67)75-34-19(9-53)73-41(22(30(34)64)46-12(2)56)77-36-24(48-14(4)58)39(68)69-16(6-50)26(36)60/h15-44,49-54,59-68H,5-10H2,1-4H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
Topological polar surface area: 542.0
XLogP: -11.7
The molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.
IUPAC name: dodecyl sulfate
SMILES: CCCCCCCCCCCCOS(=O)(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
Topological polar surface area: 74.8
XLogP: 4.7
The molecule is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol.
IUPAC name: 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring1][=C][O][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.5
The molecule is a non-proteinogenic L-alpha-amino acid comprising hexanoic acid carrying an amino group at C-2. It does not occur naturally. It is a 2-aminohexanoic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-2-aminohexanoate. It is an enantiomer of a D-norleucine. It is a tautomer of a L-2-aminohexanoic acid zwitterion.
IUPAC name: (2S)-2-aminohexanoic acid
SMILES: CCCC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as a photosensitizing agent, a DNA synthesis inhibitor, a prodrug, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an environmental contaminant, a xenobiotic, a radiosensitizing agent, an antineoplastic agent, an antimetabolite, an antiviral drug and an immunosuppressive agent. It is an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.
IUPAC name: 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring1][Ring1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][Branch1][C][F][F][C][Branch1][C][O][=N][Ring1][P]
InChI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
Topological polar surface area: 108.0
XLogP: -1.5
The molecule is a 3-hydroxy monocarboxylic acid that is hexanoic acid substituted by a hydroxy group and a methyl group at position 3. It is a metabolite found in human sweat. It has a role as a human metabolite. It is a 3-hydroxy monocarboxylic acid and a volatile organic compound. It is a conjugate acid of a 3-hydroxy-3-methylhexanoate.
IUPAC name: 3-hydroxy-3-methylhexanoic acid
SMILES: CCCC(C)(O)CC(=O)O
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)
Topological polar surface area: 57.5
XLogP: 0.5