introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#24-CoA; major species at pH 7.3. It is a conjugate base of an oscr#24-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch1][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C41H72N7O21P3S/c1-26-27(49)21-28(50)40(66-26)63-19-14-12-10-8-6-4-5-7-9-11-13-15-31(52)73-20-18-43-30(51)16-17-44-38(55)35(54)41(2,3)23-65-72(61,62)69-71(59,60)64-22-29-34(68-70(56,57)58)33(53)39(67-29)48-25-47-32-36(42)45-24-46-37(32)48/h24-29,33-35,39-40,49-50,53-54H,4-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/t26-,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1
Topological polar surface area: 459.0
XLogP: -1.4
The molecule is a unsaturated fatty acid anion that is the conjugate base of gadoleic acid, formed by deprotonation of the carboxylic acid group. It is an unsaturated fatty acid anion, an icosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a gadoleic acid.
IUPAC name: (Z)-icos-9-enoate
SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-
Topological polar surface area: 40.1
XLogP: 9.0
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of adenosine 5'-triphosphate and ethanol. It derives from an ethanol and an ATP.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate
SMILES: CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Topological polar surface area: 268.0
XLogP: -4.8
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (7-methyloctyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (7-methyloctyl)sulfamate.
IUPAC name: 7-methyloctylsulfamic acid
SMILES: CC(C)CCCCCCNS(=O)(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)
Topological polar surface area: 74.8
XLogP: 2.5
The molecule is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a member of (trifluoromethyl)benzenes and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
IUPAC name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES: C[C@]12C=CC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(O)=Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
SELFIES: [C][C@][C][=C][C][Branch1][C][O][=N][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][S][C][Branch1][C][O][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
Topological polar surface area: 58.2
XLogP: 5.4
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(dimethylamino)pentanoic acid with the aromatic amino group of N-[(4-aminophenyl)carbamothioyl]-4-tert-butylbenzamide. It has a role as an antineoplastic agent, a Sir2 inhibitor and a p53 activator. It is a monocarboxylic acid amide, a member of thioureas and a tertiary amino compound.
IUPAC name: 4-tert-butyl-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
SMILES: CN(C)CCCCC(=O)Nc1ccc(N=C(S)N=C(O)c2ccc(C(C)(C)C)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][N][=C][Branch1][C][S][N][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)
Topological polar surface area: 106.0
XLogP: 5.1
The molecule is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid, a member of naphthols and a member of acetamides. It is a conjugate acid of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
IUPAC name: 5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
SMILES: CC(O)=Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)
Topological polar surface area: 200.0
XLogP: 1.8
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.
IUPAC name: 3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][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]
InChI: InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as an antimicrobial agent, a radical scavenger and a plant metabolite. It is a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
SMILES: COc1c(O)cc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][Branch1][C@@H1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-18(24)21(13)25-3)19-11-17(23)16-7-6-15(22)10-20(16)26-19/h4,6-10,19,22,24H,5,11H2,1-3H3/t19-/m0/s1
Topological polar surface area: 76.0
XLogP: 4.1
The molecule is an amino acid ester that is methyl glycine in which one of hydrogens attached to the nitrogen is remplaced by a 4-fluorobenzyl group while the other is replaced by a 3,4-dimethoxycinnamyl group. It is a tertiary amino compound, an alpha-amino acid ester, a glycine derivative, a member of monofluorobenzenes and a methyl ester.
IUPAC name: methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-[(4-fluorophenyl)methyl]amino]acetate
SMILES: COC(=O)CN(C/C=C/c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3/b5-4+
Topological polar surface area: 48.0
XLogP: 3.9
The molecule is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as a metabolite. It is a neohesperidoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@H1][C@H1][Branch2][Ring2][Ring2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 225.0
XLogP: -0.2
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of pseudouridine 5'-phosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pseudouridine 5'-phosphate.
IUPAC name: [(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](c2cnc([O-])nc2[O-])[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][C][=C][N][=C][Branch1][C][O-1][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1
Topological polar surface area: 180.0
XLogP: -4.6
The molecule is an organic potassium salt obtained by formal reaction of equimolar amounts of azulam and potassium. A dihydropteroate synthase inhibitor, it is used as a herbicide (mainly for killing bracken). It has a role as an agrochemical, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a herbicide. It contains an asulam(1-).
IUPAC name: potassium;(4-aminophenyl)sulfonyl-methoxycarbonylazanide
SMILES: COC([O-])=NS(=O)(=O)c1ccc(N)cc1.[K+]
SELFIES: [C][O][C][Branch1][C][O-1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[K+1]
InChI: InChI=1S/C8H10N2O4S.K/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1
Topological polar surface area: 95.8
The molecule is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid moiety of methanesulfinic acid. It is a conjugate base of a methanesulfinic acid.
IUPAC name: methanesulfinate
SMILES: CS(=O)[O-]
SELFIES: [C][S][=Branch1][C][=O][O-1]
InChI: InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1
Topological polar surface area: 59.3
XLogP: -1.1
The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine.
IUPAC name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C([O-])[C@H](O)CCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/p-1/b34-32+/t38-,39+,40+,41+,42-,43+,44-,46+/m0/s1
Topological polar surface area: 224.0
XLogP: 13.3
The molecule is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
IUPAC name: 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch2][Ring2][#Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][Ring1][Branch2]
InChI: InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 227.0
XLogP: 0.0
The molecule is a substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has a role as a mucolytic. It is a substituted aniline, a tertiary amino compound and an organobromine compound. It is a conjugate base of a bromhexine(1+).
IUPAC name: 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline
SMILES: CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
SELFIES: [C][N][Branch1][P][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
Topological polar surface area: 29.3
XLogP: 4.3
The molecule is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-).
IUPAC name: 2-(4-hydroxy-3-nitrophenyl)acetaldehyde
SMILES: O=CCc1ccc(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2
Topological polar surface area: 83.1
XLogP: 1.4
The molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
IUPAC name: hexanal
SMILES: CCCCCC=O
SELFIES: [C][C][C][C][C][C][=O]
InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Topological polar surface area: 17.1
XLogP: 1.8
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-methoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
IUPAC name: [(1S,4R)-4-[2-amino-6-(3-methoxyazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol
SMILES: COC1CN(c2[nH]c(=N)nc3c2ncn3[C@H]2C=C[C@@H](CO)C2)C1
SELFIES: [C][O][C][C][N][Branch2][Ring1][N][C][NH1][C][=Branch1][C][=N][N][=C][C][=Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C15H20N6O2/c1-23-11-5-20(6-11)13-12-14(19-15(16)18-13)21(8-17-12)10-3-2-9(4-10)7-22/h2-3,8-11,22H,4-7H2,1H3,(H2,16,18,19)/t9-,10+/m1/s1
Topological polar surface area: 102.0
XLogP: 0.1
The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13-hydroxytetradecanoic acid.
IUPAC name: 13-hydroxytetradecanoate
SMILES: CC(O)CCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1
Topological polar surface area: 60.4
XLogP: 5.0
The molecule is the 5-O-phospho derivative of L-xylulose. It has a role as an Escherichia coli metabolite. It derives from a L-xylulose. It is a conjugate acid of a L-xylulose 5-phosphate(2-). It is an enantiomer of a D-xylulose 5-phosphate.
IUPAC name: [(2S,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate
SMILES: O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1
Topological polar surface area: 145.0
XLogP: -3.7
The molecule is a monocarboxylic acid anion that is the conjugate base of salicyluric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric acid.
IUPAC name: 2-[(2-hydroxybenzoyl)amino]acetate
SMILES: O=C(O)CN=C(O)c1ccccc1[O-]
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1]
InChI: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1
Topological polar surface area: 89.5
XLogP: 1.6
The molecule is an icosanoid anion that is the conjugate base of 5(S),11(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),11(R)-DiHETE.
IUPAC name: (5S,6E,8Z,11R,12E,14Z)-5,11-dihydroxyicosa-6,8,12,14-tetraenoate
SMILES: CCCCC/C=C\C=C\[C@H](O)C/C=C\C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is an aldooctose phosphate that is the 5-O-phosphono derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxy-5-phosphonooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O)C[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][P]
InChI: InChI=1S/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 194.0
XLogP: -4.5
The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1,6-dicarboxylate.
IUPAC name: 5,10-dihydrophenazine-1,6-dicarboxylic acid
SMILES: O=C(O)c1cccc2c1Nc1cccc(C(=O)O)c1N2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][Ring1][=N]
InChI: InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)
Topological polar surface area: 98.7
XLogP: 2.0
The molecule is a silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.
IUPAC name: dioxosilane
SMILES: O=[Si]=O
SELFIES: [O][=Si][=O]
InChI: InChI=1S/O2Si/c1-3-2
Topological polar surface area: 34.1
The molecule is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a conjugate base of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is a tautomer of a 2,6-dioxo-6-phenylhexa-3-enoate(1-).
IUPAC name: (1E,3E)-6-hydroxy-5,6-dioxo-1-phenylhexa-1,3-dien-1-olate
SMILES: O=C(O)C(=O)/C=C/C=C(/[O-])c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][C][/O-1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,13H,(H,15,16)/p-1/b8-4+,10-7+
Topological polar surface area: 77.4
XLogP: 2.5