introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.
IUPAC name: 3,4-dihydrochromen-2-one
SMILES: O=C1CCc2ccccc2O1
SELFIES: [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
InChI: InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Topological polar surface area: 26.3
XLogP: 1.6
The molecule is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.
IUPAC name: 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
SMILES: Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][#C][C@H1][O][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S][C@@H1][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.
IUPAC name: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
SMILES: COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2OCCCl)[nH]1
SELFIES: [C][O][C][=N][C][Branch1][C][C][=N][C][=Branch2][Ring1][#Branch2][=N][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Cl][NH1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
Topological polar surface area: 141.0
XLogP: 2.3
The molecule is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine.
IUPAC name: (2S)-2-azaniumyl-3-[2-(diaminomethylideneazaniumyl)ethoxy-oxidophosphoryl]oxypropanoate
SMILES: N=C(N)NCCOP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
Topological polar surface area: 192.0
XLogP: -5.6
The molecule is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).
IUPAC name: 2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
SMILES: CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch1][S][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P]
InChI: InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)
Topological polar surface area: 65.3
XLogP: 3.3
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively.
IUPAC name: [(2R)-3-hexadecoxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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][Ring1][C][O][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][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-23,42H,6-21,24-41H2,1-5H3/b23-22-/t42-/m1/s1
Topological polar surface area: 94.1
XLogP: 14.5
The molecule is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine.
IUPAC name: (2S)-2-amino-5-(diaminomethylideneamino)hexanoic acid
SMILES: CC(CC[C@H](N)C(=O)O)NC(=N)N
SELFIES: [C][C][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4?,5-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.8
The molecule is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.
IUPAC name: 2-(octanoylamino)acetic acid
SMILES: CCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
Topological polar surface area: 66.4
XLogP: 2.1
The molecule is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil.
IUPAC name: 5-iodo-1H-pyrimidine-2,4-dione
SMILES: Oc1ncc(I)c(O)n1
SELFIES: [O][C][=N][C][=C][Branch1][C][I][C][Branch1][C][O][=N][Ring1][Branch2]
InChI: InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
Topological polar surface area: 58.2
XLogP: 0.0
The molecule is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.
IUPAC name: 2-hydroxyheptanoic acid
SMILES: CCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
Topological polar surface area: 57.5
XLogP: 1.5
The molecule is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-).
IUPAC name: hexasodium;4-hydroxy-7-[[5-hydroxy-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate
SMILES: O=C(Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1)Nc1ccc2c([O-])c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
SELFIES: [O][=C][Branch2][=Branch1][N][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring2][O][N][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][=N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6
Topological polar surface area: 574.0
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-octadec-6-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/b19-17-,26-24-/t37-/m1/s1
Topological polar surface area: 119.0
XLogP: 13.2
The molecule is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.
IUPAC name: (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILES: O=C([O-])[C@@H]1CCC=N1
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][C][C][=N][Ring1][Branch1]
InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1
Topological polar surface area: 52.5
XLogP: 0.1
The molecule is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][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@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1
Topological polar surface area: 273.0
XLogP: -4.3
The molecule is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.
IUPAC name: 2-(2-oxo-1-phenyl-5-pyridin-2-ylpyridin-3-yl)benzonitrile;trihydrate
SMILES: N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.O.O.O
SELFIES: [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[O].[O].[O]
InChI: InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2
Topological polar surface area: 231.0
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) where the acyl groups at positions 1 and 2 are stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
IUPAC name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
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][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1
Topological polar surface area: 149.0
XLogP: 12.4
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of trans-tetradec-2-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monounsaturated fatty acyl-CoA(4-) and a 4-saturated trans-2-enoyl-CoA(4-). It is a conjugate base of a trans-tetradec-2-enoyl-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-[(E)-tetradec-2-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCC/C=C/C(=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][=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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.2
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of trinexapac with ethanol. It has a role as a xenobiotic, an environmental contaminant, a plant growth regulator, an agrochemical, a pro-agent and a gibberellin biosynthesis inhibitor. It is a member of cyclohexanones, a beta-hydroxy ketone, an enol, an ethyl ester and a member of cyclopropanes. It derives from a trinexapac.
IUPAC name: ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
SMILES: CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][=N]
InChI: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
Topological polar surface area: 80.7
XLogP: 0.9
The molecule is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine.
IUPAC name: 6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILES: Cc1cnc(-c2c[nH]c(=NCCN=c3ccc(C#N)c[nH]3)nc2-c2ccc(Cl)cc2Cl)[nH]1
SELFIES: [C][C][=C][N][=C][Branch2][Ring2][Branch2][C][=C][NH1][C][=Branch1][P][=N][C][C][N][=C][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][Branch2][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
Topological polar surface area: 115.0
XLogP: 4.3
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]heptadecanamide
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C34H69NO4/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-33(38)35-31(29-36)34(39)32(37)27-24-21-18-16-15-17-20-23-26-30(2)3/h30-32,34,36-37,39H,4-29H2,1-3H3,(H,35,38)/t31-,32+,34-/m0/s1
Topological polar surface area: 89.8
XLogP: 11.9
The molecule is a benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has a role as an antimicrobial agent and a bacterial metabolite. It derives from a riboflavin. It is a conjugate acid of a roseoflavin(1-).
IUPAC name: 8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N(C)C
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][N][Branch1][C][C][C]
InChI: InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1
Topological polar surface area: 158.0
XLogP: -1.7
The molecule is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.
IUPAC name: (2S,3S,4R,5R)-5-[6-[(4-amino-3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
SMILES: CN=C(O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][N][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][P][N][C][=N][C][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][I][=C][Ring1][Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1
Topological polar surface area: 160.0
XLogP: 0.2
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methyloctadecanoate
SMILES: CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C47H88O16S/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35(3)45(54)61-42-40(52)37(34-49)59-47(62-46-43(63-64(55,56)57)41(53)39(51)36(33-48)58-46)44(42)60-38(50)32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h35-37,39-44,46-49,51-53H,4-34H2,1-3H3,(H,55,56,57)/t35?,36-,37-,39-,40-,41+,42+,43-,44-,46-,47-/m1/s1
Topological polar surface area: 253.0
XLogP: 12.9
The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.
IUPAC name: 2-hydroxy-1-[(3S,8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 98.0
XLogP: 1.6
The molecule is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone.
IUPAC name: 3-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3ccccc3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P]
InChI: InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3
Topological polar surface area: 35.5
XLogP: 3.2
The molecule is a dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 13-hydroxytridecanoic acid.
IUPAC name: (3R)-3,13-dihydroxytridecanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C13H26O4/c14-10-8-6-4-2-1-3-5-7-9-12(15)11-13(16)17/h12,14-15H,1-11H2,(H,16,17)/t12-/m1/s1
Topological polar surface area: 77.8
XLogP: 2.6