introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA semialdehyde.
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-[(Z)-6-oxohex-3-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(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-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C/C=C\CC=O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][/C][=C][\C][C][=O]
InChI: InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 417.0
XLogP: -6.0
The molecule is a tripeptide composed of N-acetylleucyl, leucyl and argininal residues joined in sequence. It has a role as a serine protease inhibitor, a bacterial metabolite, a cathepsin B inhibitor, a calpain inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a tripeptide and an aldehyde.
IUPAC name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILES: CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C=O)CCCNC(=N)N
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][=O][C][C][C][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1
Topological polar surface area: 169.0
XLogP: 0.4
The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-1(2+).
IUPAC name: trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium;diiodide
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)C)C=C2)[o+]c2ccccc21.[I-].[I-]
SELFIES: [C][N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1].[I-1].[I-1]
InChI: InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2
Topological polar surface area: 16.4
The molecule is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has a role as an agrochemical, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and a herbicide. It contains a glufosinate-P zwitterion(1-).
IUPAC name: azanium;(2S)-2-azaniumyl-4-[methyl(oxido)phosphoryl]butanoate
SMILES: CP(=O)(O)CC[C@H](N)C(=O)O.N
SELFIES: [C][P][=Branch1][C][=O][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O].[N]
InChI: InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3/t4-;/m0./s1
Topological polar surface area: 109.0
The molecule is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is a cyanine dye, an indolium ion and an organosulfonate oxoanion.
IUPAC name: (2E)-2-[(2E,4E,6E)-7-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-6,8-disulfonate
SMILES: C[N+]1=C(C=CC=CC=CC=C2N(CCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2cc(N=C([O-])CI)ccc21
SELFIES: [C][N+1][=C][Branch2][Branch1][P][C][=C][C][=C][C][=C][C][=C][N][Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Branch2][N][=C][Branch1][C][O-1][C][I][=C][C][=C][Ring1][O][Ring2][Branch1][Ring2]
InChI: InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2
Topological polar surface area: 232.0
XLogP: 4.2
The molecule is a N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum. It has a role as a NF-kappaB inhibitor, a plant metabolite, a food component and a human blood serum metabolite. It is a member of benzodioxoles, a N-acylpiperidine, a piperidine alkaloid and a tertiary carboxamide. It derives from an (E,E)-piperic acid.
IUPAC name: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILES: O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
SELFIES: [O][=C][Branch2][Ring1][Ring2][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
Topological polar surface area: 38.8
XLogP: 3.5
The molecule is a thienopyridine that is ticlopidine which carries a hydroxy group at position 7. It is a metabolite of the antiplatelet drug, ticlopidine. It has a role as a drug metabolite. It is a thienopyridine, a member of monochlorobenzenes, a tertiary amino compound and an organic hydroxy compound. It derives from a ticlopidine.
IUPAC name: 5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-7-ol
SMILES: OC1CN(Cc2ccccc2Cl)Cc2ccsc21
SELFIES: [O][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2
Topological polar surface area: 51.7
XLogP: 2.5
The molecule is a 20-hydroxy steroid, a 21-oxo steroid, a C21-steroid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a hydride of a pregnane.
IUPAC name: 2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyacetaldehyde
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(O)C=O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C][Branch1][C][O][C][=O]
InChI: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1
Topological polar surface area: 54.4
XLogP: 3.3
The molecule is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.
IUPAC name: (6aR,9S,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
SMILES: C[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O
SELFIES: [C][C@H1][C][N][Branch1][C][C][C@@H1][C][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Ring1][N][C@H1][Ring1][P][O]
InChI: InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16-/m0/s1
Topological polar surface area: 39.3
XLogP: 2.2
The molecule is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has a role as an antioxidant and a fungal metabolite. It is a member of phenols and a member of 2-pyranones.
IUPAC name: 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
SMILES: O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][Ring1][P]
InChI: InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
Topological polar surface area: 87.0
XLogP: 1.7
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-lysine. It derives from a L-isoleucine and a L-lysine.
IUPAC name: (2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoic acid
SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](CCCCN)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.3
The molecule is an aminopyrimidine that is 6-methylpyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 5-(diethylamino)pentan-2-yl and 4-amino-2-methylquinolin-6-yl groups respectively. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, a muscarinic antagonist and an apoptosis inducer. It is an aminoquinoline, an aminopyrimidine, a primary amino compound, a secondary amino compound and a tertiary amino compound.
IUPAC name: 6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidin-4-yl]-2-methylquinoline-4,6-diamine
SMILES: CCN(CC)CCCC(C)N=c1[nH]c(C)cc(=Nc2ccc3nc(C)cc(N)c3c2)[nH]1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][C][C][Branch1][C][C][N][=C][NH1][C][Branch1][C][C][=C][C][=Branch2][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][N][C][Ring1][Branch2][=C][Ring1][N][NH1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)
Topological polar surface area: 92.0
XLogP: 4.7
The molecule is a member of the class of triazolopyridazines that is 6-(1-methylpyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine-3-thiol in which the thiol hydrogen is replaced by a quinolin-6-yl group. It has a role as a c-Met tyrosine kinase inhibitor and a nephrotoxic agent. It is a member of quinolines, a triazolopyridazine, a member of pyrazoles, a biaryl and an aryl sulfide.
IUPAC name: 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinoline
SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
SELFIES: [C][N][C][=C][Branch2][Ring1][S][C][C][=C][C][=N][N][=C][Branch1][S][S][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
Topological polar surface area: 99.1
XLogP: 2.4
The molecule is a chlorine oxoanion, a chlorine oxide and a monovalent inorganic anion. It is a conjugate base of a hypochlorous acid.
IUPAC name: hypochlorite
SMILES: [O-]Cl
SELFIES: [O-1][Cl]
InChI: InChI=1S/ClO/c1-2/q-1
Topological polar surface area: 23.1
XLogP: 0.2
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfinyl)decyl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a sulfoxide.
IUPAC name: 3,4-dimethoxy-5-methyl-6-(10-methylsulfinyldecyl)pyran-2-one
SMILES: COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch1][S][C][C][C][C][C][C][C][C][C][C][S][Branch1][C][C][=O][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][O][C]
InChI: InChI=1S/C19H32O5S/c1-15-16(24-19(20)18(23-3)17(15)22-2)13-11-9-7-5-6-8-10-12-14-25(4)21/h5-14H2,1-4H3
Topological polar surface area: 81.0
XLogP: 3.7
The molecule is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is a member of silanes and a mononuclear parent hydride.
IUPAC name: silane
SMILES: [SiH4]
SELFIES: [SiH4]
InChI: InChI=1S/H4Si/h1H4
Topological polar surface area: 0.0
The molecule is a hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 12,18-dihydroxyoctadecanoic acid.
IUPAC name: 12,18-dihydroxyoctadecanoate
SMILES: O=C([O-])CCCCCCCCCCC(O)CCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1
Topological polar surface area: 80.6
XLogP: 5.4
The molecule is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.
IUPAC name: 2,4-diamino-4-oxobutanoic acid
SMILES: N=C(O)CC(N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Topological polar surface area: 106.0
XLogP: -3.4
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of pyrrolidines and a tertiary amino compound.
IUPAC name: N,N-dipropyl-2-pyrrolidin-1-ylquinazolin-4-amine
SMILES: CCCN(CCC)c1nc(N2CCCC2)nc2ccccc12
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
InChI: InChI=1S/C18H26N4/c1-3-11-21(12-4-2)17-15-9-5-6-10-16(15)19-18(20-17)22-13-7-8-14-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
Topological polar surface area: 32.299
XLogP: 4.7
The molecule is a flavone C-glycoside that is isoorientin in which the hydroxy group at position 7 is replaced by a methoxy group. It is a flavone C-glycoside, a trihydroxyflavone and a monomethoxyflavone. It derives from an isoorientin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4a,8a-dihydrochromen-4-one
SMILES: COC1=CC2OC(c3ccc(O)c(O)c3)=CC(=O)C2C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,14-16,18,20-25,27-30H,7H2,1H3/t14?,15-,16?,18-,20+,21-,22+/m1/s1
Topological polar surface area: 186.0
XLogP: -1.7
The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 4 respectively. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
IUPAC name: 4-[(2S,3R)-4-(4-hydroxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
SMILES: COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)cc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3/t13-,14+/m1/s1
Topological polar surface area: 49.7
XLogP: 4.3
The molecule is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of a 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion.
IUPAC name: [3-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-carboxypropyl]-methylazanium
SMILES: CNC(CCc1ncc(C[C@H]([NH3+])C(=O)O)[nH]1)C(=O)O
SELFIES: [C][N][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1
Topological polar surface area: 146.0
XLogP: -5.7
The molecule is a dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has a role as a radioopaque medium.
IUPAC name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES: CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I)c1c(I)c(C(O)=NCC(O)CO)c(I)c(C(O)=NCC(O)CO)c1I
SELFIES: [C][C][=Branch1][C][=O][N][Branch2][Branch1][O][C][C][Branch1][C][O][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I][C][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][=N][C][Branch1][C][O][=N][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][Branch2][I]
InChI: InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)
Topological polar surface area: 339.0
XLogP: -3.4
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 1-piperideine-6-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-6-carboxylic acid.
IUPAC name: 2,3,4,5-tetrahydropyridine-2-carboxylate
SMILES: O=C([O-])C1CCCC=N1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][=N][Ring1][=Branch1]
InChI: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1
Topological polar surface area: 52.5
XLogP: 0.5
The molecule is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid.
IUPAC name: 2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)CCCC(O)=NCc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][C][C][Branch1][C][O][=N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)
Topological polar surface area: 141.0
XLogP: 0.0
The molecule is a divalent inorganic anion obtained by removal of both protons from dimolybdic acid. It is a molybdenum oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dimolybdate.
IUPAC name: oxido-(oxido(dioxo)molybdenio)oxy-dioxomolybdenum
SMILES: [Mo].[Mo].[O-].[O-].[O].[O].[O].[O].[O]
SELFIES: [Mo].[Mo].[O-1].[O-1].[OH0].[OH0].[OH0].[OH0].[OH0]
InChI: InChI=1S/2Mo.7O/q;;;;;;;2*-1
Topological polar surface area: 124.0
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-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](CO)OC(O)[C@@H]3N=C(C)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][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19+,20?,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal.
IUPAC name: (1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione
SMILES: C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C@@][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C@][Ring1][#C][Branch1][C][O][C][C@H1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][O][Ring2][Ring1][N]
InChI: InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1
Topological polar surface area: 82.1
XLogP: 3.1