introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (12Z,15Z,18Z,21Z,24Z)-triaconta-12,15,18,21,24-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4-7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 389.0
XLogP: 5.6
The molecule is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of benzaldehydes and a member of phenyl acetates.
IUPAC name: (4-formylphenyl) acetate
SMILES: CC(=O)Oc1ccc(C=O)cc1
SELFIES: [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
Topological polar surface area: 43.4
XLogP: 0.6
The molecule is a 2-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-(4-aminophenyl)pyruvic acid. Major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3-(4-aminophenyl)pyruvic acid.
IUPAC name: 3-(4-aminophenyl)-2-oxopropanoate
SMILES: Nc1ccc(CC(=O)C(=O)[O-])cc1
SELFIES: [N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][Ring1][N]
InChI: InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1
Topological polar surface area: 83.2
XLogP: 1.2
The molecule is the organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3. It is a conjugate base of a 3-oxohexanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxohexanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC(=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][C][C][=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/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 417.0
XLogP: -5.3
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.
IUPAC name: 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][=N][O][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring1][P][O]
InChI: InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/p-1/t9-,10+,11+,13+/m0/s1
Topological polar surface area: 99.0
XLogP: 1.2
The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of pyrazoles, a member of monochlorobenzenes and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.
IUPAC name: 1-(4-chlorophenyl)-4-[ethoxy(propylsulfanyl)phosphoryl]oxypyrazole
SMILES: CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1
SELFIES: [C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N]
InChI: InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3
Topological polar surface area: 78.6
XLogP: 3.8
The molecule is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-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](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C27H45N3O19/c1-8(34)28-15-11(37)4-27(26(43)44,48-22(15)18(39)12(38)5-31)49-23-17(30-10(3)36)25(46-13(6-32)19(23)40)47-21-14(7-33)45-24(42)16(20(21)41)29-9(2)35/h11-25,31-33,37-42H,4-7H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,27-/m0/s1
Topological polar surface area: 353.0
XLogP: -7.2
The molecule is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).
IUPAC name: 2-benzhydryloxyethyl(dimethyl)azanium;8-chloro-1,3-dimethyl-2-oxopurin-6-olate
SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c(O)n(C)c1=O
SELFIES: [C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][N][C][=N][C][Branch1][C][Cl][=N][C][Ring1][=Branch1][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][N][=O]
InChI: InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;13H,1-2H3
Topological polar surface area: 85.0
The molecule is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin.
IUPAC name: 2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylic acid
SMILES: CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m0/s1
Topological polar surface area: 91.6
XLogP: 2.5
The molecule is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone.
IUPAC name: (2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
SMILES: O=C([O-])[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][Branch1][C][O][C@@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1
Topological polar surface area: 127.0
XLogP: -1.1
The molecule is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).
IUPAC name: (3R)-3-methyl-3,5-diphosphonooxypentanoic acid
SMILES: C[C@@](CCOP(=O)(O)O)(CC(=O)O)OP(=O)(O)O
SELFIES: [C][C@@][Branch1][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/t6-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.2
The molecule is a L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is a non-proteinogenic L-alpha-amino acid and a L-threonine derivative.
IUPAC name: (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][#C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1
Topological polar surface area: 172.0
XLogP: -5.2
The molecule is a metallochlorin that is the iron(II) complex of 7,8-dihydroporphyrin which is substituted by methyl groups at positions 3, 7, 7, 8, 12, 13, and 17, and by carboxyethyl groups at positions 2 and 18. It is a ferroheme, a metallochlorin and a dicarboxylic acid. It is a conjugate acid of an iron methylchlorin(2-).
IUPAC name: 3-[18-(2-carboxyethyl)-3,7,7,8,12,13,17-heptamethyl-8H-porphyrin-21,23-diid-2-yl]propanoic acid;iron
SMILES: CC1=C(CCC(=O)[O-])c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C)C(C)C4(C)C)c(C)c3CCC(=O)O.[Fe]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=C][C][NH1][C][Branch2][Ring2][=Branch2][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Branch1][C][C][C][Ring1][P][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O].[Fe]
InChI: InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/p-2
Topological polar surface area: 101.0
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 1,7-dihydroxy-3-methoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=C][Ring1][P]
InChI: InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
Topological polar surface area: 76.0
XLogP: 2.8
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-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, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][Branch1][C][O-1][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1
Topological polar surface area: 160.0
XLogP: 2.7
The molecule is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an epoxide, a deoxy hexoside, a macrolide antibiotic and a methyl ester.
IUPAC name: 1-O-[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl] 3-O-methyl 2-butylpropanedioate
SMILES: CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@H](O)[C@@H]2O[C@H]2[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]2C[C@H](OC)[C@H](OC)[C@H](C)O2)OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C1)C[C@H](O)[C@H]2O
SELFIES: [C][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C@@H1][C][C][C][C@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Ring1][C@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][O][Ring1][O][O][C][=Branch1][C][=O][/C][=C][/C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@][Branch1][C][O][O][C@H1][Branch1][#Branch2][C][C@@H1][Branch1][C][O][C][Ring2][Branch1][P][C][C@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14+/t30-,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43?,44+,45+,46-,47+,49-,50+,51+,52-,53+,54-,55+,56-,59+/m1/s1
Topological polar surface area: 360.0
XLogP: 3.9
The molecule is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has a role as a cytokinin. It is a N-glycosyl compound, a 6-alkylaminopurine and a member of furans. It derives from a kinetin.
IUPAC name: (2S,3R,4S,5S,6R)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][=Branch2][N][C][=N][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1
Topological polar surface area: 159.0
XLogP: -0.4
The molecule is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate.
IUPAC name: 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.1
The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu.
IUPAC name: (2S)-2-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]pentanedioate
SMILES: N#CC(SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=N[C@@H](CCC(=O)[O-])C(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring2][#Branch2][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/p-2/t14-,16-,17-,18?/m0/s1
Topological polar surface area: 271.0
XLogP: -0.7
The molecule is a lipid A derivative, prepared from Campylobacter jejuni HS:19, in which each of its two glucosaminyl units is substituted on nitrogen by a 3-(2-hydroxytetracosanoyloxy)octadecanoyl unit.
IUPAC name: [(3R)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-2-phosphonooxyoxan-3-yl]amino]-1-oxooctadecan-3-yl] 2-hydroxytetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[C@H](CCCCCCCCCCCCCCC)CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C(O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[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][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][Branch1][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Branch1][Branch2][N][=C][Branch1][C][O][C][C@@H1][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][=Branch1][O][O]
InChI: InChI=1S/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1
Topological polar surface area: 393.0
XLogP: 29.6
The molecule is a 2-oxo monocarboxylic acid that results from the formal aldol condensation of the methyl group of pyruvic acid with the aldehyde group of 2-hydroxy-4-(hydroxymethyl)benzaldehyde. It is a 2-oxo monocarboxylic acid, a member of phenols and an aromatic primary alcohol. It derives from a pyruvic acid.
IUPAC name: (E)-4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid
SMILES: O=C(O)C(=O)/C=C/c1ccc(CO)cc1O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3+
Topological polar surface area: 94.8
XLogP: 0.5
The molecule is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
IUPAC name: 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
SMILES: CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
SELFIES: [C][C][N][C][=Branch2][Ring1][=N][=C][C][=C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][N+1][=Ring1][=N][C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring2][Ring1][#C]
InChI: InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1
Topological polar surface area: 15.3
XLogP: 8.2