introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.
IUPAC name: 2-[(2Z,4E)-5-carboxy-5-oxidopenta-2,4-dienoyl]phenolate
SMILES: O=C(O)/C([O-])=C\C=C/C(=O)c1ccccc1[O-]
SELFIES: [O][=C][Branch1][C][O][/C][Branch1][C][O-1][=C][\C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O-1]
InChI: InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-2/b6-3-,11-7+
Topological polar surface area: 101.0
XLogP: 2.8
The molecule is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxybutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](O)CC(=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@H1][Branch1][C][O][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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 421.0
XLogP: -6.3
The molecule is an organic cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chanoclavine-I.
IUPAC name: [(4R,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]-methylazanium
SMILES: C[NH2+][C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(\C)CO
SELFIES: [C][NH2+1][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][/C][=C][Branch1][C][\C][C][O]
InChI: InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
Topological polar surface area: 52.6
XLogP: 2.2
The molecule is the L-enantiomer of threonic acid. It has a role as a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.
IUPAC name: (2R,3S)-2,3,4-trihydroxybutanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
Topological polar surface area: 98.0
XLogP: -2.1
The molecule is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.
IUPAC name: (4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1
Topological polar surface area: 90.2
XLogP: -1.6
The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.
IUPAC name: (5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C(=O)[O-])[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][O][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,25?,27-,28-/m1/s1
Topological polar surface area: 57.2
XLogP: 7.6
The molecule is a trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and an alpha-L-fucose.
IUPAC name: (2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(20)10(23)13(26)18(30-4)33-15-9(22)5(2-19)32-17(14(15)27)29-3-6-8(21)11(24)12(25)16(28)31-6/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12+,13-,14+,15-,16+,17+,18-/m0/s1
Topological polar surface area: 248.0
XLogP: -5.8
The molecule is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3
IUPAC name: [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILES: Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring1][Ring2][C@H1][C][C][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][O][C][=Branch1][C][=O][N][=C][Ring2][Ring1][C][O-1]
InChI: InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-2/t7-,8+/m0/s1
Topological polar surface area: 131.0
XLogP: -2.9
The molecule is a homoflavonoid glycoside that is ophioglonol attached to a 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl and beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-(hydroxymethyl)-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES: O=c1c(CO)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch1][Ring1][C][O][=C][Branch2][Ring2][Ring2][C][=C][C][=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][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C][=C][C][Branch2][Ring2][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][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][C][Branch1][C][O][=C][Ring2][Branch1][#Branch1][Ring2][Ring1][=C]
InChI: InChI=1S/C34H42O22/c35-6-12-21(41)20-14(40)4-11(50-34-31(27(47)24(44)19(9-38)55-34)56-33-29(49)26(46)23(43)18(8-37)54-33)5-16(20)51-30(12)10-1-2-15(13(39)3-10)52-32-28(48)25(45)22(42)17(7-36)53-32/h1-5,17-19,22-29,31-40,42-49H,6-9H2/t17-,18-,19-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1
Topological polar surface area: 365.0
XLogP: -3.8
The molecule is an ortho- and peri-fused polycyclic arene that consists of a benzene ring fused with a acephenanthrylene ring. It has a role as a mutagen.
IUPAC name: pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
SMILES: c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
InChI: InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
Topological polar surface area: 0.0
XLogP: 6.4
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2. It is a metabolite of acetochlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and a monocarboxylic acid.
IUPAC name: 2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
SMILES: CCOCN(C(=O)C(=O)O)c1c(C)cccc1CC
SELFIES: [C][C][O][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C]
InChI: InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
Topological polar surface area: 66.8
XLogP: 2.7
The molecule is a tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a secondary alcohol. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
IUPAC name: (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=N][Branch1][C][C][C][=Branch1][C][=O][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1
Topological polar surface area: 37.3
XLogP: 7.5
The molecule is a butanediol in which hydroxylation is at C-2 and C-3. It is a butanediol, a glycol and a secondary alcohol.
IUPAC name: butane-2,3-diol
SMILES: CC(O)C(C)O
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][C][O]
InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
Topological polar surface area: 40.5
XLogP: -0.9
The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is a trisaccharide derivative and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][C][O][C@H1][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][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C18H32O18S/c1-4-7(20)9(22)13(26)17(32-4)36-15-10(23)8(21)6(3-31-37(28,29)30)34-18(15)35-14-5(2-19)33-16(27)12(25)11(14)24/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1
Topological polar surface area: 300.0
XLogP: -6.8
The molecule is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a fumarate salt and an organoammonium salt. It contains a cobimetinib(1+).
IUPAC name: (E)-but-2-enedioic acid;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
SMILES: O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O].[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O].[O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F][N][C][C][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][O]
InChI: InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1
Topological polar surface area: 204.0
The molecule is a quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, an organic heteropentacyclic compound, an enone, an enoate ester, a delta-lactone, a triol, a cyclic ether, a quassinoid, a methyl ester and a secondary alpha-hydroxy ketone.
IUPAC name: methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES: COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24
SELFIES: [C][O][C][=Branch1][C][=O][C@@][O][C][C@][C@H1][Branch1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][C@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][Branch1][C][C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][S]
InChI: InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,14,16,18-23,31-33H,9-10H2,1-6H3/b12-8+/t14-,16+,18+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
Topological polar surface area: 166.0
XLogP: 1.3
The molecule is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester.
IUPAC name: methyl hexanoate
SMILES: CCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
Topological polar surface area: 26.3
XLogP: 2.5
The molecule is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.
IUPAC name: (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
Topological polar surface area: 88.5
XLogP: 2.6
The molecule is a member of the class of sulfamides that is sulfamide in which the hydrogens attached to one of the nitrogens are replaced by methyl groups, while those attached to the other nitrogen are replaced by a phenyl and a [dichloro(fluoro)methyl]sulfanediyl group. A fungicide introduced in 1965 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an acaricide and an antifungal agrochemical. It is a member of sulfamides, an organofluorine compound, an organochlorine compound and a phenylsulfamide fungicide. It derives from a sulfamide.
IUPAC name: N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline
SMILES: CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
SELFIES: [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3
Topological polar surface area: 74.3
XLogP: 3.6
The molecule is the monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen. It is a conjugate base of a ceftizoxime.
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CO/N=C(\C([O-])=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Ring1][N][\C][Branch1][C][O-1][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1
Topological polar surface area: 204.0
XLogP: 0.7
The molecule is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from an epitestosterone. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@H1][Ring2][Ring1][Ring1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 136.0
XLogP: 2.6
The molecule is an organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, a platelet aggregation inhibitor and a hepatotoxic agent. It is a member of pyridines and an organic heterotricyclic compound. It derives from a piroxicam.
IUPAC name: 5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4-dione
SMILES: CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
SELFIES: [C][N][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1][=Branch1][C][=O][=O]
InChI: InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
Topological polar surface area: 105.0
XLogP: 1.2
The molecule is a phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a heptanoic acid and a hexanoic acid.
IUPAC name: [(2R)-3-heptanoyloxy-2-hexanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][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][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
Topological polar surface area: 111.0
XLogP: 3.2
The molecule is a HETE that is (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a (5Z,8Z,11Z,13E)-15-HETE(1-).
IUPAC name: (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
SMILES: CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
Topological polar surface area: 57.5
XLogP: 5.1