introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an orthoperiodate ion. It is a conjugate base of an orthoperiodate(3-). It is a conjugate acid of an orthoperiodate(5-).
IUPAC name: hydroxy-tetraoxido-oxo-lambda7-iodane
SMILES: [O-][I+]([O-])([O-])([O-])([O-])O
SELFIES: [O-1][I+1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][Branch1][C][O-1][O]
InChI: InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4
Topological polar surface area: 130.0
XLogP: -2.4
The molecule is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. It derives from an alpha-D-Manp-(1->2)-D-Manp and an alpha-D-Manp-(1->6)-D-Manp.
IUPAC name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S)-3,4,6-trihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@@H1][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@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)17(32-4)30-3-6-9(23)12(26)15(16(29)31-6)34-18-14(28)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is an iminium betaine resulting from a transfer of two protons from the carboxy groups to the imino groups of anaerobilin; major species at pH 7.3. It is a tautomer of an anaerobilin.
IUPAC name: 3-[(2Z,5Z)-5-[[2,4-bis(ethenyl)-3-methyl-2H-pyrrol-1-ium-5-yl]methylidene]-2-[[3-(2-carboxylatoethyl)-5-[(Z)-(4-ethenyl-3-methylpyrrol-1-ium-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C=C)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][=N][=C][/C][NH1][C][Branch2][Ring2][#Branch1][/C][=C][\NH1][/C][=Branch2][Ring1][C][=C][\C][=N][C][Branch1][Ring1][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][P][C][N][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b28-15-,30-16-,33-17-
Topological polar surface area: 136.0
XLogP: 4.8
The molecule is any branched trisaccharide consisting of D-galactopyranose having an L-fucosyl residue at the 2-position and a D-galactosyl residue at the 3-position.
IUPAC name: (3S,4R,5S,6S)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1OC(O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C][Branch2][Ring2][Branch2][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17?,18?/m0/s1
Topological polar surface area: 248.0
XLogP: -5.3
The molecule is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-threonine. It is a L-threonine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-threoninate.
IUPAC name: (2S,3R)-2-acetamido-3-hydroxybutanoic acid
SMILES: CC(O)=N[C@H](C(=O)O)[C@@H](C)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1
Topological polar surface area: 86.6
XLogP: -0.9
The molecule is a potassium salt having 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide as the counterion. It has a role as a radical scavenger and an apoptosis inhibitor. It is a potassium salt and an organic radical. It contains a carboxylato-PTIO.
SMILES: CC1(C)N([O])C(c2ccc(C(=O)[O-])cc2)=[N+]([O-])C1(C)C.[K+]
SELFIES: [C][C][Branch1][C][C][N][Branch1][C][OH0][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N+1][Branch1][C][O-1][C][Ring1][P][Branch1][C][C][C].[K+1]
InChI: InChI=1S/C14H17N2O4.K/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18;/h5-8H,1-4H3,(H,17,18);/q;+1/p-1
Topological polar surface area: 73.1
The molecule is a tertiary alcohol that is protoasukamycin in which the 2,4-disubstituted phenol moiety has been oxidised to give the corresponding 2,4-disubstituted 4-hydroxycyclohexa-2,5-dienone. It is a precursor in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a tertiary alcohol, an enol, an enone, a cyclic ketone and a secondary carboxamide. It derives from a protoasukamycin.
IUPAC name: (2E,4E,6E)-7-cyclohexyl-N-[(3R)-3-hydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexa-1,4-dien-1-yl]hepta-2,4,6-trienamide
SMILES: O=C1C=C[C@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)C=C1N=C(O)/C=C/C=C/C=C/C1CCCCC1
SELFIES: [O][=C][C][=C][C@][Branch1][C][O][Branch2][Ring1][#Branch1][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][#Branch1][N][=C][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1
Topological polar surface area: 133.0
XLogP: 4.2
The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in the the hydrogen at the 11beta position has been replaced by a p-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl group. RU 58668 is a pure anti-estrogen that downregulates estrogen receptor expression (IC50 = 0.04 nM). It has a role as an antineoplastic agent, an anti-estrogen and an estrogen receptor antagonist. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid, a sulfone, an organofluorine compound and an aromatic ether.
IUPAC name: (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES: C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C@H1][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][S][O][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch2][C@@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C@H1][Ring1][O][C@@H1][Ring2][Ring2][Branch2][C][C][C@@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1
Topological polar surface area: 92.2
XLogP: 8.0
The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has a role as an antiglaucoma drug and a beta-adrenergic antagonist. It is a propanolamine, a cyclic ketone and an aromatic ether. It is a conjugate acid of a levobunolol(1+). It derives from a hydride of a tetralin.
IUPAC name: 5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILES: CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
Topological polar surface area: 58.6
XLogP: 2.4
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of TDP-actinospectose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a TDP-actinospectose.
IUPAC name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl] phosphate
SMILES: Cc1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@H](C)CC(=O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-13(6)23)14-12(22)11(21)9(31-14)5-29-34(25,26)33-35(27,28)32-15-10(20)8(19)3-7(2)30-15/h4,7,9-12,14-15,20-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,9-,10-,11-,12-,14-,15-/m1/s1
Topological polar surface area: 254.0
XLogP: -4.9
The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.
IUPAC name: (3S,8aS)-3-[[6-hydroxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C(O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/t18-,19-/m0/s1
Topological polar surface area: 85.4
XLogP: 3.1
The molecule is a member of the class of imidazoles carrying 4-hydroxycyclohexyl, 4-fluorophenyl and 2-methoxypyrimidin-4-yl substituents at positions 1, 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of cyclohexanols, a member of imidazoles, a member of pyrimidines, an aromatic ether, a member of monofluorobenzenes and a secondary alcohol.
IUPAC name: 4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol
SMILES: COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
SELFIES: [C][O][C][=N][C][=C][C][Branch2][Ring1][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
Topological polar surface area: 73.1
XLogP: 2.6
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an acaricide, an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethylsulfanyl)ethanethiol.
IUPAC name: 1-dimethoxyphosphorylsulfanyl-2-ethylsulfanylethane
SMILES: CCSCCSP(=O)(OC)OC
SELFIES: [C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3
Topological polar surface area: 86.1
XLogP: 1.0
The molecule is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It derives from a (S)-hydratropic acid.
IUPAC name: (2S)-2-(3-benzoylphenyl)propanoic acid
SMILES: C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
InChI: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
Topological polar surface area: 54.4
XLogP: 3.1
The molecule is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate.
IUPAC name: 2-methylhexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(C)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
Topological polar surface area: 37.3
XLogP: 7.8
The molecule is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid.
IUPAC name: (E)-2-oxohex-3-enedioate
SMILES: O=C([O-])C/C=C/C(=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][/C][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+
Topological polar surface area: 97.3
XLogP: 0.9
The molecule is a branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](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][Branch1][N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][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][Ring2][#Branch2][O]
InChI: InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-/m0/s1
Topological polar surface area: 337.0
XLogP: -7.4
The molecule is an organic iodide salt and a pyridinium salt. It has a role as a fluorochrome. It contains a 4-(4-dihexadecylaminostyryl)-N-methylpyridium.
IUPAC name: N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;iodide
SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)=C1C=CC(=CC=C2C=CN(C)C=C2)C=C1.[I-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][P][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=Branch1][=C][=C][C][=C][C][=C][N][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C].[I-1]
InChI: InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1
Topological polar surface area: 7.1
The molecule is a secondary amino compound consisting of two molecules of tacrine that are linked together through their exocyclic amino groups by a heptane-1,7-diyl chain. Bis(7)-tacrine is an acetylcholinesterase (AChE)inhibitor (IC50 0.40 nM, >1,000 times more potent than tacrine). It has also been found to protect against H2O2 -induced apoptosis in rat pheochromocytoma cells. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an apoptosis inhibitor. It derives from a tacrine.
IUPAC name: N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine
SMILES: c1ccc2c(=NCCCCCCCN=c3c4c([nH]c5ccccc35)CCCC4)c3c([nH]c2c1)CCCC3
SELFIES: [C][=C][C][=C][C][=Branch2][Ring1][S][=N][C][C][C][C][C][C][C][N][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Branch1][#Branch2][NH1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
Topological polar surface area: 49.8
XLogP: 8.5
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J3.
IUPAC name: (Z)-7-[(1S,5R)-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1
Topological polar surface area: 77.4
XLogP: 3.7
The molecule is an organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and a butan-2-yl group at position 11. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a cyclic ether and a lactam.
IUPAC name: (4S,7R)-7-benzyl-4-butan-2-yl-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
SMILES: CCC(C)[C@@H]1N=C(O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1
SELFIES: [C][C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][=C][C][=C][O][Ring1][=Branch2]
InChI: InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1
Topological polar surface area: 71.0
XLogP: 3.4
The molecule is a butanoate ester of egonol isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a fatty acid ester and a butyrate ester. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
IUPAC name: 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate
SMILES: CCCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3
Topological polar surface area: 67.1
XLogP: 5.1
The molecule is a member of the class of benzamides that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-1,3-thiazol-2-yl]benzene-1,3-diamine. It is a highly selective oral tyrosine kinase inhibitor. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and an antirheumatic drug. It is a N-alkylpiperazine, a member of 1,3-thiazoles, a member of pyridines and a member of benzamides.
IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1N=c1[nH]c(-c2cccnc2)cs1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][N][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O]
InChI: InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
Topological polar surface area: 102.0
XLogP: 4.3
The molecule is a nucleotide-sugar oxoanion that is the dianion of ADP-D-ribose(2-) arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ADP-D-ribose.
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
Topological polar surface area: 297.0
XLogP: -6.3
The molecule is an ammonium ion resulting from the protonation of the secondary amino group of quinapril. It is a conjugate acid of a Phrymarolin I.
IUPAC name: [(2S)-1-[(3S)-3-carboxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium
SMILES: CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p+1/t17-,21-,22-/m0/s1
Topological polar surface area: 101.0
XLogP: 1.2