introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and an acetate ester. It derives from a hydride of an oleanane.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-5-[(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-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch2][Branch2][O][C@H1][C@H1][Branch2][Branch1][P][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@][O][C][C@@][Branch1][S][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=C][Branch1][C][C][C][O][C][C@H1][Branch2][Ring2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@@H1][Ring2][Branch1][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32(58)19-53(52,55)9/h24,26-48,56,58-67H,10-23H2,1-9H3/t24-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53-,54+,55-/m0/s1
Topological polar surface area: 332.0
XLogP: 0.9
The molecule is a xanthene dye-based amide comjugate. It has a role as a fluorochrome. It is a xanthene dye and an organic potassium salt. It contains a calcium green 1(6-). It derives from a fluorescein.
IUPAC name: hexapotassium;2-[2-[2-[2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[(2',7'-dichloro-3',6'-dioxido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]anilino]acetate
SMILES: O=C([O-])CN(CC(=O)[O-])c1ccccc1OCCOc1cc(N=C(O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc32)ccc1N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][Branch2][Branch1][Branch2][N][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][C][=C][C][=C][Ring2][Ring2][Ring2][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O-1].[K+1].[K+1].[K+1].[K+1].[K+1].[K+1]
InChI: InChI=1S/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6
Topological polar surface area: 296.0
The molecule is a tartrate salt that is the hemitartrate salt of pimavanserin. An atypical antipsychotic that is used for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a serotonergic antagonist and a 5-hydroxytryptamine 2A receptor inverse agonist. It contains a pimavanserin(1+).
IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILES: CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][=C][Branch1][C][O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2].[C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][=C][Branch1][C][O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
Topological polar surface area: 205.0
The molecule is a polynucleotide comprised of 2'-deoxycytidine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxycytidine 5'-monophosphate residue, a dCMP 3'-end residue and a dCMP 5'-end residue.
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][#Branch1][#Branch1][C@H1][C][C@H1][Branch2][Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][C][C][Branch1][C][O][=N][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C27H38N9O19P3/c28-19-1-4-34(25(38)31-19)22-7-13(37)16(51-22)10-49-57(44,45)55-15-9-24(36-6-3-21(30)33-27(36)40)53-18(15)12-50-58(46,47)54-14-8-23(35-5-2-20(29)32-26(35)39)52-17(14)11-48-56(41,42)43/h1-6,13-18,22-24,37H,7-12H2,(H,44,45)(H,46,47)(H2,28,31,38)(H2,29,32,39)(H2,30,33,40)(H2,41,42,43)/t13-,14-,15-,16+,17+,18+,22+,23+,24+/m0/s1
Topological polar surface area: 402.0
XLogP: -7.9
The molecule is a glucarolactone formed via intramolecular cyclocondensation of the 5-hydroxy and 1-carboxy groups of D-glucaric acid. It is a carbohydrate acid and a glucarolactone. It derives from a D-glucaric acid. It is a conjugate acid of a D-glucaro-1,5-lactone(1-).
IUPAC name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1
Topological polar surface area: 124.0
XLogP: -1.8
The molecule is a monounsaturated fatty acid anion that is the conjugate base of (2E)-hexenoic acid. It has a role as a metabolite. It is a conjugate base of a (2E)-hexenoic acid.
IUPAC name: (E)-hex-2-enoate
SMILES: CCC/C=C/C(=O)[O-]
SELFIES: [C][C][C][/C][=C][/C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/p-1/b5-4+
Topological polar surface area: 40.1
XLogP: 2.2
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (10R)-10-hydroxyundecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (10R)-10-hydroxyundecanoic acid and an ascr#18.
IUPAC name: (10R)-10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyundecanoic acid
SMILES: C[C@H](CCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O
SELFIES: [C][C@H1][Branch1][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C26H37NO7/c1-17(11-7-5-3-4-6-8-14-24(29)30)32-26-22(28)15-23(18(2)33-26)34-25(31)20-16-27-21-13-10-9-12-19(20)21/h9-10,12-13,16-18,22-23,26-28H,3-8,11,14-15H2,1-2H3,(H,29,30)/t17-,18+,22-,23-,26-/m1/s1
Topological polar surface area: 118.0
XLogP: 4.9
The molecule is a trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a diphosphate ion and a trivalent inorganic anion. It is a conjugate base of a diphosphate(2-). It is a conjugate acid of a diphosphate(4-).
IUPAC name: [hydroxy(oxido)phosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)([O-])O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3
Topological polar surface area: 133.0
XLogP: -3.4
The molecule is a monosaccharide sulfate consisting of D-glucose having the sulfate group at the 6-position. It derives from a D-glucose. It is a conjugate acid of a D-glucose 6-sulfate(1-).
IUPAC name: [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen sulfate
SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1
Topological polar surface area: 170.0
XLogP: -3.8
The molecule is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate.
IUPAC name: (Z)-7-[(2R,3Z)-3-[(2Z,5Z)-undeca-2,5-dienylidene]oxiran-2-yl]hept-5-enoic acid
SMILES: CCCCC/C=C\C/C=C\C=C1/O[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][/O][C@@H1][Ring1][Ring1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-,18-15-/t19-/m1/s1
Topological polar surface area: 49.8
XLogP: 5.4
The molecule is an amino disaccharide that is beta-L-fucose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[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][Ring1][Ring2][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13-,14-/m0/s1
Topological polar surface area: 178.0
XLogP: -3.7
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxohexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-acetamido-2-oxohexanoic acid.
IUPAC name: 6-acetamido-2-oxohexanoate
SMILES: CC([O-])=NCCCCC(=O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1
Topological polar surface area: 86.3
XLogP: 0.3
The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
IUPAC name: [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4-[[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O
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][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1
Topological polar surface area: 317.0
XLogP: 7.9
The molecule is a triol. It has a role as a buffer. It is a conjugate acid of a member of tris.
IUPAC name: [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium
SMILES: [NH3+]C(CO)(CO)CO
SELFIES: [NH3+1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
Topological polar surface area: 88.3
XLogP: -2.9
The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 4. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and a beta-D-glucose.
IUPAC name: [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C15H18O8/c16-7-10-12(19)14(13(20)15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13-,14+,15-/m1/s1
Topological polar surface area: 137.0
XLogP: -0.3
The molecule is a Good's buffer substance, pKa = 6.8 at 20 鈩? It is a conjugate acid of a 2,2'-piperazine-1,4-diylbisethanesulfonate.
IUPAC name: 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
SMILES: O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][C][C][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Ring1][N]
InChI: InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
Topological polar surface area: 132.0
XLogP: -6.7
The molecule is the tetracation of ToTo-3 dye. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion, a quinolinium ion and an iminium ion.
IUPAC name: [8-dimethylazaniumylidene-1,11-bis[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]undecan-4-ylidene]-dimethylazanium
SMILES: CN1C(=CC=Cc2cc[n+](CCCC(CCCC(CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)c4ccccc43)=[N+](C)C)=[N+](C)C)c3ccccc23)Sc2ccccc21
SELFIES: [C][N][C][=Branch2][#Branch1][Ring2][=C][C][=C][C][=C][C][=N+1][Branch2][Branch1][#C][C][C][C][C][Branch2][Branch1][Ring1][C][C][C][C][Branch2][Ring2][#Branch1][C][C][C][N+1][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][=N+1][Branch1][C][C][C][=N+1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring2][Branch1][C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][=C]
InChI: InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4
Topological polar surface area: 70.9
XLogP: 10.9
The molecule is a TriHOME that is octadec-10-enoic acid in which the three hydroxy substituents are located at positions 9, 12 and 13. It has a role as a plant metabolite. It is a TriHOME and a long-chain fatty acid.
IUPAC name: 9,12,13-trihydroxyoctadec-10-enoic acid
SMILES: CCCCCC(O)C(O)C=CC(O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][=C][C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is an indolizidine alkaloid that is octahydroindolizine substituted by an amino group at position 6 and an acetyloxy group at position 1. It has a role as a metabolite and a mycotoxin. It is an indolizidine alkaloid and an acetate ester.
IUPAC name: [(1S,6S)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILES: CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][N][C][C@@H1][Branch1][C][N][C][C][C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1
Topological polar surface area: 55.6
XLogP: 0.0
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid. It has a role as an antipyretic, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It derives from a diphenylamine, an anthranilic acid and a (trifluoromethyl)benzene. It is a conjugate base of a flufenamic acid.
IUPAC name: 2-[3-(trifluoromethyl)anilino]benzoate
SMILES: O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1
Topological polar surface area: 52.2
XLogP: 5.9
The molecule is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-decanoyl-4'-phosphopantetheine.
IUPAC name: [(3R)-4-[[3-(2-decanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
SMILES: CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)O
SELFIES: [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]
InChI: InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/p-2/t19-/m0/s1
Topological polar surface area: 193.0
XLogP: 1.9
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of dodec-2-enoic acid with the hydroxy group of ethanol. It is a long-chain fatty acid ethyl ester and an enoate ester.
IUPAC name: ethyl (Z)-dodec-2-enoate
SMILES: CCCCCCCCC/C=C\C(=O)OCC
SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][\C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12-
Topological polar surface area: 26.3
XLogP: 5.5
The molecule is a dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine. It is a dicarboxylic acid monoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-succinyl-L-ornithine.
IUPAC name: (2S)-5-azaniumyl-2-(3-carboxylatopropanoylamino)pentanoate
SMILES: NCCC[C@H](N=C([O-])CCC(=O)O)C(=O)O
SELFIES: [N][C][C][C][C@H1][Branch1][=N][N][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1
Topological polar surface area: 137.0
XLogP: -2.6
The molecule is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as an environmental contaminant, a xenobiotic, a herbicide and a carotenoid biosynthesis inhibitor. It is an aromatic ether, a member of (trifluoromethyl)benzenes and a pyridinecarboxamide.
IUPAC name: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
SMILES: O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1
SELFIES: [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
Topological polar surface area: 51.2
XLogP: 4.6
The molecule is a pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops. It has a role as a xenobiotic, an environmental contaminant, an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a proherbicide. It is a pivalate ester and a pyrazolooxadiazepine. It derives from a pinoxaden acid.
IUPAC name: [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
SMILES: CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2
SELFIES: [C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][N][Branch1][Branch1][C][Ring1][N][=O][C][C][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
Topological polar surface area: 59.1
XLogP: 4.6
The molecule is the hydrochloride salt of cycloguanil. It is an organic molecular entity and a hydrochloride. It contains a cycloguanil.
IUPAC name: 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILES: CC1(C)NC(=N)NC(=N)N1c1ccc(Cl)cc1.Cl
SELFIES: [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1].[Cl]
InChI: InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H
Topological polar surface area: 80.0