introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tertiary alcohol, a tetracyclic triterpenoid and a secondary alcohol.
IUPAC name: (1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
SMILES: CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@@]4(O)c4ccoc4)[C@]3(C)[C@H](O)C[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][C][=O][O][C@@][Ring1][Branch2][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1
Topological polar surface area: 97.0
XLogP: 3.3
The molecule is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methylthio glutathione. The major microspecies at pH 7.3. It derives from a glutathionate(1-).
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(methyldisulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: CSSC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][S][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][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1
Topological polar surface area: 217.0
XLogP: -2.8
The molecule is the conjugate base of (3,5-diiodo-4-hydroxyphenyl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a (3,5-diiodo-4-hydroxyphenyl)pyruvic acid.
IUPAC name: 3-(3,5-diiodo-4-oxidophenyl)-2-oxopropanoate
SMILES: O=C([O-])C(=O)Cc1cc(I)c([O-])c(I)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2
Topological polar surface area: 80.3
XLogP: 3.5
The molecule is a dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of a dTDP-4-dehydro-beta-L-rhamnose(2-).
IUPAC name: [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1
Topological polar surface area: 248.0
XLogP: -4.4
The molecule is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[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](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch2][#Branch2][O][C@@H1][C@H1][Branch2][=Branch1][P][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][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][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][O][Ring2][Ring2][Branch2][C@@H1][Branch1][C][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][O][C@@H1][Ring2][Branch1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][Branch2][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][O]
InChI: InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1
Topological polar surface area: 793.0
XLogP: -15.9
The molecule is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.
IUPAC name: 6-methoxy-6-oxohexanoic acid
SMILES: COC(=O)CCCCC(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
Topological polar surface area: 63.6
XLogP: 0.7
The molecule is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a human metabolite and a mouse metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It derives from an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.
IUPAC name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
SMILES: Cc1ncc(CO)c(C(=O)O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][O]
InChI: InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
Topological polar surface area: 90.6
XLogP: 0.1
The molecule is the dihydrate form of the calcium salt of fenoprofen. A non-steroidal anti-inflammatory drug, it is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-narcotic analgesic. It contains a fenoprofen calcium (anhydrous).
IUPAC name: calcium;2-(3-phenoxyphenyl)propanoate;dihydrate
SMILES: CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N].[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N].[O].[O].[Ca+2]
InChI: InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
Topological polar surface area: 101.0
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(5-aminopentoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][O][C][C][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][S][O][C@H1][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][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C23H43NO15/c1-9-12(27)19(38-22-16(31)15(30)13(28)10(7-25)37-22)18(33)23(35-9)39-20-14(29)11(8-26)36-21(17(20)32)34-6-4-2-3-5-24/h9-23,25-33H,2-8,24H2,1H3/t9-,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20-,21+,22-,23-/m0/s1
Topological polar surface area: 264.0
XLogP: -4.6
The molecule is a 16-HETE in which the chiral centre at position 16 has R-configuration. It has a role as a mouse metabolite. It is a conjugate acid of a 16(R)-HETE(1-). It is an enantiomer of a 16(S)-HETE.
IUPAC name: (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C@@H1][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1
Topological polar surface area: 57.5
XLogP: 4.8
The molecule is a prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 6-oxoprostaglandin F1alpha(1-).
IUPAC name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][S][O]
InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1
Topological polar surface area: 115.0
XLogP: 1.4
The molecule is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione.
IUPAC name: (1Z)-1-[(5S)-5-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,4-dioxopyrrolidin-3-ylidene]ethanolate
SMILES: CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C(O)/C(=C(/C)[O-])C3=O)c12
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring1][Ring2][C][C@@H1][N][=C][Branch1][C][O][/C][=Branch1][=Branch1][=C][Branch1][C][/C][O-1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2][=Ring1][S]
InChI: InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1
Topological polar surface area: 85.0
XLogP: 4.3
The molecule is the radioactive isotope of polonium with relative atomic mass 209.98286 and half-life of 138.376 days; the only naturally occurring isotope of polonium.
IUPAC name: polonium-210
SMILES: [210Po]
SELFIES: [210Po]
InChI: InChI=1S/Po/i1+1
Topological polar surface area: 0.0
The molecule is a C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has a role as a plant metabolite. It is a C19-gibberellin, a lactone and a gibberellin monocarboxylic acid.
IUPAC name: (1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C@H1][Branch1][C][O][C][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.2
The molecule is a bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. It is a bile acid glycine conjugate, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12alpha-hydroxy steroid. It derives from a glycodeoxycholic acid. It is a conjugate acid of a 7-oxoglycodeoxycholate.
IUPAC name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
SMILES: C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1
Topological polar surface area: 124.0
XLogP: 2.6
The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-tyrosine.
IUPAC name: (3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H30N4O8/c1-10(2)17(25-18(29)11(3)22)20(31)23-14(9-16(27)28)19(30)24-15(21(32)33)8-12-4-6-13(26)7-5-12/h4-7,10-11,14-15,17,26H,8-9,22H2,1-3H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)/t11-,14-,15-,17-/m0/s1
Topological polar surface area: 208.0
XLogP: -4.4
The molecule is a 7-hydroxyflavonol that is 3-methylgalangin substituted by a 1,1-dimethylallyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
IUPAC name: 5,7-dihydroxy-3-methoxy-8-(2-methylbut-3-en-2-yl)-2-phenylchromen-4-one
SMILES: C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1][=Ring1][#C]
InChI: InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3
Topological polar surface area: 76.0
XLogP: 5.1
The molecule is a dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has a role as an explosive.
IUPAC name: 1-methyl-2,3-dinitrobenzene
SMILES: Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
Topological polar surface area: 91.6
XLogP: 1.9
The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It derives from an oleic acid.
IUPAC name: methyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
Topological polar surface area: 26.3
XLogP: 7.6
The molecule is a member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole and a cyclic ketone.
IUPAC name: 3-hydroxy-7-methyl-2-[(1E,3E)-nona-1,3-dienyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione
SMILES: CCCCC/C=C/C=C/c1oc2c(c(=O)c1O)C(O)=NC2C
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][O][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][Branch1][C][O][=N][C][Ring1][#Branch2][C]
InChI: InChI=1S/C17H21NO4/c1-3-4-5-6-7-8-9-10-12-14(19)15(20)13-16(22-12)11(2)18-17(13)21/h7-11,19H,3-6H2,1-2H3,(H,18,21)/b8-7+,10-9+
Topological polar surface area: 75.6
XLogP: 3.2
The molecule is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound.
IUPAC name: 7,10-dihydroxy-2-(2-methoxypropan-2-yl)-8-(2-methylbut-3-en-2-yl)furo[3,2-c]xanthen-6-one
SMILES: C=CC(C)(C)c1cc(O)c2oc3c(ccc4cc(C(C)(C)OC)oc43)c(=O)c2c1O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][O][C][=C][Branch2][Ring1][#Branch1][C][=C][C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][O][C][=Ring1][#Branch2][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C24H24O6/c1-7-23(2,3)14-11-15(25)22-17(19(14)27)18(26)13-9-8-12-10-16(24(4,5)28-6)29-20(12)21(13)30-22/h7-11,25,27H,1H2,2-6H3
Topological polar surface area: 89.1
XLogP: 5.4
The molecule is a member of the class of pyridine N-oxides obtained by oxidation of the pyridine nitrogen of (S)-nicotine. It is a member of pyridine N-oxides and a N-alkylpyrrolidine. It derives from a (S)-nicotine.
IUPAC name: 3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxidopyridin-1-ium
SMILES: CN1CCC[C@H]1c1ccc[n+]([O-])c1
SELFIES: [C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1]
InChI: InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/t10-/m0/s1
Topological polar surface area: 28.7
XLogP: 0.2
The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.
IUPAC name: [2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]-propan-2-ylazanium
SMILES: CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1
SELFIES: [C][C][Branch1][C][C][NH2+1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
InChI: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1
Topological polar surface area: 91.4
XLogP: 0.2
The molecule is an organophosphonate oxoanion that is the conjugate base of hydroxymethylphosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is a conjugate base of a hydroxymethylphosphonic acid.
IUPAC name: hydroxy(hydroxymethyl)phosphinate
SMILES: O=P([O-])(O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O][C][O]
InChI: InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1
Topological polar surface area: 80.6
XLogP: -2.3
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,16R)-16-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,16R)-16-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an ascr#29(1-).
IUPAC name: (E,16R)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoic acid
SMILES: C[C@H](CCCCCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Ring2][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1
Topological polar surface area: 96.2
XLogP: 5.7
The molecule is an organoarsonic acid where the organyl group is 4-hydroxy-3-nitrophenyl. It has a role as a coccidiostat, an antibacterial drug, an agrochemical and an animal growth promotant. It is an organoarsonic acid and a member of 2-nitrophenols. It derives from a phenylarsonic acid.
IUPAC name: (4-hydroxy-3-nitrophenyl)arsonic acid
SMILES: O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
Topological polar surface area: 124.0
The molecule is a phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is a conjugate base of a 2,3,5,6-tetrachlorophenol.
IUPAC name: 2,3,5,6-tetrachlorophenolate
SMILES: [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl
SELFIES: [O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1
Topological polar surface area: 23.1
XLogP: 4.8