introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrate that is the dihydrate form of succinylcholine chloride. It has a role as a muscle relaxant. It contains a succinylcholine chloride (anhydrous).
IUPAC name: trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride;dihydrate
SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[O].[O].[Cl-1].[Cl-1]
InChI: InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
Topological polar surface area: 54.6
The molecule is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 26-oxohexacosanoic acid.
IUPAC name: 26-oxohexacosanoate
SMILES: O=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [O][=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][O-1]
InChI: InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)/p-1
Topological polar surface area: 57.2
XLogP: 11.4
The molecule is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
IUPAC name: 2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILES: Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
SELFIES: [C][C][=C][C][=C][NH1][C][=C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)
Topological polar surface area: 79.1
XLogP: -0.7
The molecule is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch1][Ring1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][=C][O][C@H1][C@H1][Branch2][Ring1][Ring2][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][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][C][O][C@@H1][Ring2][Ring2][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1
Topological polar surface area: 403.0
XLogP: -8.3
The molecule is an oligopeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
IUPAC name: (2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch2][O][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][#Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][=Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][=Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H72N10O31/c51-21(41(72)73)1-11-31(61)52-22(42(74)75)2-12-32(62)53-23(43(76)77)3-13-33(63)54-24(44(78)79)4-14-34(64)55-25(45(80)81)5-15-35(65)56-26(46(82)83)6-16-36(66)57-27(47(84)85)7-17-37(67)58-28(48(86)87)8-18-38(68)59-29(49(88)89)9-19-39(69)60-30(50(90)91)10-20-40(70)71/h21-30H,1-20,51H2,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H,60,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
Topological polar surface area: 698.0
XLogP: -10.4
The molecule is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.
IUPAC name: [1-hydroxy-5-methoxy-3-methyl-6-[[7-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]methyl]pyrazin-2-ylidene]oxidanium;iron
SMILES: C=C(C)/C=C/c1cccc2c(Cc3c(OC)nc(C)c(=O)n3O)c[nH]c12.C=C(C)/C=C/c1cccc2c(Cc3c(OC)nc(C)c(=O)n3O)c[nH]c12.C=C(C)/C=C/c1cccc2c1[NH2+]C=C2CC1=C(OC)[NH+]=C(C)C(=O)[NH+]1O.[Fe]
SELFIES: [C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][O][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P].[C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][O][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P].[C][=C][Branch1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C][=C][Ring1][Branch1][C][C][=C][Branch1][Ring1][O][C][NH1+1][=C][Branch1][C][C][C][=Branch1][C][=O][NH1+1][Ring1][#Branch2][O].[Fe]
InChI: InChI=1S/3C20H21N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21,25H,1,10H2,2-4H3;/p+3/b3*9-8+;
Topological polar surface area: 186.0
The molecule is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has a role as a vasodilator agent. It is a tautomer of an Ile(5)-angiotensin II (1-7) dizwitterion.
IUPAC name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1
Topological polar surface area: 380.0
XLogP: -3.0
The molecule is an organic cation that is 5-phenylphenothiazin-5-ium substituted by amino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'safranin O'. It has a role as a histological dye and a fluorochrome. It is an organic cation and a member of phenazines.
IUPAC name: 10-phenylphenazin-10-ium-2,8-diamine
SMILES: Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1
SELFIES: [N][C][=C][C][=C][N][=C][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1
Topological polar surface area: 68.8
XLogP: 3.1
The molecule is a prostaglandins Falpha that is prost-5-en-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a rat metabolite. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydroprostaglandin F2alpha(1-).
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C][C][C@@H1][C@@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][#C][O]
InChI: InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 98.0
XLogP: 3.2
The molecule is a monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1. It is an anthraquinone, a beta-D-glucoside and a monosaccharide derivative.
IUPAC name: 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][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][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][O]
InChI: InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 134.0
XLogP: 0.7
The molecule is a CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-alpha-D-abequose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][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@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 260.0
XLogP: -5.5
The molecule is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1
Topological polar surface area: 233.0
XLogP: -2.5
The molecule is a piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of a flavoxate.
IUPAC name: 2-piperidin-1-ium-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)OCC[NH+]3CCCCC3)cccc2c1=O
SELFIES: [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][C][Ring2][Ring1][O][=O]
InChI: InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1
Topological polar surface area: 57.0
XLogP: 4.3
The molecule is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.
IUPAC name: 2-(3,4-dihydroxyphenyl)ethyl-[4-(4-hydroxyphenyl)butan-2-yl]azanium;chloride
SMILES: CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl
SELFIES: [C][C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2].[Cl]
InChI: InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
Topological polar surface area: 77.3
The molecule is a hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine hydrochloride (anh.).
IUPAC name: 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride
SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2].[Cl].[O]
InChI: InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
Topological polar surface area: 17.1
The molecule is a HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16-HETE.
IUPAC name: (5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoate
SMILES: CCCCC(O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-
Topological polar surface area: 60.4
XLogP: 5.5
The molecule is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has a role as a pheromone and a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid and a lactol.
IUPAC name: (4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
SMILES: CC1=COC(O)[C@H]2[C@@H](C)CC[C@@H]12
SELFIES: [C][C][=C][O][C][Branch1][C][O][C@H1][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10?/m0/s1
Topological polar surface area: 29.5
XLogP: 1.9
The molecule is a beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is a monocarboxylic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-methylumbelliferone beta-D-glucuronide.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc12
SELFIES: [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch2][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][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1
Topological polar surface area: 146.0
XLogP: 0.1
The molecule is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone, a diol and a picrotoxane sesquiterpenoid. It derives from a picrotoxinin.
IUPAC name: (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
SMILES: CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][O][C@][Ring1][Ring1][C][=Branch1][C][=O][O][C@H1][Ring1][#C][C@][Ring1][O][Ring1][=Branch1][C]
InChI: InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1
Topological polar surface area: 106.0
XLogP: -0.8
The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-10-hydroxydec-2-enoic 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, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid and an oscr#15.
IUPAC name: (E)-10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
SELFIES: [C][C@@H1][O][C@@H1][Branch1][S][O][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C25H33NO7/c1-17-22(33-24(30)19-16-26-20-12-9-8-11-18(19)20)15-21(27)25(32-17)31-14-10-6-4-2-3-5-7-13-23(28)29/h7-9,11-13,16-17,21-22,25-27H,2-6,10,14-15H2,1H3,(H,28,29)/b13-7+/t17-,21+,22+,25+/m0/s1
Topological polar surface area: 118.0
XLogP: 4.4
The molecule is a pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has a role as a herbicide and a synthetic auxin. It is a pyridinemonocarboxylic acid, an aminopyridine, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aromatic ether.
IUPAC name: 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylic acid
SMILES: COc1c(Cl)ccc(-c2nc(C(=O)O)c(Cl)c(N)c2F)c1F
SELFIES: [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][O][F][=C][Ring2][Ring1][Ring1][F]
InChI: InChI=1S/C13H8Cl2F2N2O3/c1-22-12-5(14)3-2-4(7(12)16)10-8(17)9(18)6(15)11(19-10)13(20)21/h2-3H,1H3,(H2,18,19)(H,20,21)
Topological polar surface area: 85.4
XLogP: 3.1
The molecule is an organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups. It has a role as a fluorescent dye. It is an organobromine compound and a polyphenol.
IUPAC name: 4-[(E)-2-[3-bromo-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
SMILES: Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(Br)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][/C][=C][C][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Br][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H17BrO2/c23-22-15-18(2-1-16-5-11-20(24)12-6-16)4-10-19(22)9-3-17-7-13-21(25)14-8-17/h1-15,24-25H/b2-1+,9-3+
Topological polar surface area: 40.5
XLogP: 6.4
The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acylglycine, a fatty amide and a lipid hydroperoxide. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate.
IUPAC name: 2-[[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino]acetic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(O)=NCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1
Topological polar surface area: 95.9
XLogP: 4.4
The molecule is a 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2S,5R)-5-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H]1CC[C@H](O)O1
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][C][C][C@H1][Branch1][C][O][O][Ring1][=Branch1]
InChI: InChI=1S/C5H11O6P/c6-5-2-1-4(11-5)3-10-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1
Topological polar surface area: 96.2
XLogP: -1.7