introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1 It derives from a D-galactopyranose.
IUPAC name: [(2R,3R,4S,5R,6S)-3-[(3-hydroxy-3-methylbutanoyl)amino]-5-methoxy-2-methyl-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-4-yl] benzoate
SMILES: CO[C@H]1[C@@H](OCCN=C(O)OCc2ccccc2)O[C@H](C)[C@@H](N=C(O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1
SELFIES: [C][O][C@H1][C@@H1][Branch2][Ring1][Ring1][O][C][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring2][Ring1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C29H38N2O9/c1-19-23(31-22(32)17-29(2,3)35)24(40-26(33)21-13-9-6-10-14-21)25(36-4)27(39-19)37-16-15-30-28(34)38-18-20-11-7-5-8-12-20/h5-14,19,23-25,27,35H,15-18H2,1-4H3,(H,30,34)(H,31,32)/t19-,23-,24+,25-,27+/m1/s1
Topological polar surface area: 142.0
XLogP: 2.8
The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[(2-iodobenzoyl)amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](CCCCN=C(O)c1ccccc1I)N=C(O)[C@H](CC(=O)O)N=C(C)O)[C@@H](C)O)C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)C(C)C
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Branch1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Ring1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1
Topological polar surface area: 628.0
XLogP: -1.6
The molecule is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine.
IUPAC name: (2S)-2-(dihydroxyamino)-3-methylbutanoate
SMILES: CC(C)[C@@H](C(=O)[O-])N(O)O
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][Branch1][C][O][O]
InChI: InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1
Topological polar surface area: 83.8
XLogP: -1.4
The molecule is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.
IUPAC name: [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch1][S][=C][C][C@H1][Ring1][=Branch1][C@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C@@][Ring1][S][Ring2][Ring1][N][C]
InChI: InChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1
Topological polar surface area: 69.7
XLogP: 5.0
The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[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][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][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][Ring1][Branch1][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-16(11(27)7(3-23)33-18(9)32)36-20-15(31)17(12(28)8(4-24)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -5.8
The molecule is a short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-3-hydroxypentanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxypentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 421.0
XLogP: -5.8
The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1
Topological polar surface area: 76.0
XLogP: 4.6
The molecule is a deuterated compound that is is an isotopologue of chloroform in which the hydrogen atom is replaced with a deuterium. Commonly used as a solvent in proton MNR spectroscopy. It has a role as a non-polar solvent. It is a deuterated compound and a member of chloromethanes.
IUPAC name: trichloro(deuterio)methane
SMILES: [2H]C(Cl)(Cl)Cl
SELFIES: [2H][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/CHCl3/c2-1(3)4/h1H/i1D
Topological polar surface area: 0.0
XLogP: 2.3
The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole.
IUPAC name: (5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILES: c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@@H]3CCC1
SELFIES: [C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][N][C@@H1][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/t18-/m1/s1
Topological polar surface area: 17.0
XLogP: 4.4
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a beta-D-arabinopyranose and a (+)-taxifolin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 186.0
XLogP: 0.0
The molecule is an aryl sulfate that is 4-ethylphenol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is an aryl sulfate and a member of benzenes. It derives from a 4-ethylphenol. It is a tautomer of a 4-ethylphenyl sulfate(1-).
IUPAC name: (4-ethylphenyl) hydrogen sulfate
SMILES: CCc1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
Topological polar surface area: 72.0
XLogP: 1.8
The molecule is an amino dicarboxylic acid consisting of 2,3,4,5-tetrahydrodipyridine having two carboxy groups at the 2- and 6-positions. It has a role as an Escherichia coli metabolite. It is an amino dicarboxylic acid and a tetrahydropyridine. It derives from a dipicolinic acid. It is a conjugate acid of a 2,3,4,5-tetrahydrodipicolinate(2-).
IUPAC name: 2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
SMILES: O=C(O)C1=NC(C(=O)O)CCC1
SELFIES: [O][=C][Branch1][C][O][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][=Branch2]
InChI: InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
Topological polar surface area: 87.0
XLogP: -0.2
The molecule is a methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate.
IUPAC name: methyl (3S)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILES: COC(=O)C[C@H](N=C(O)[C@@H](N=C(O)OC(C)C)C(C)C)c1ccc(Cl)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17-/m0/s1
Topological polar surface area: 93.7
XLogP: 3.4
The molecule is a phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.
IUPAC name: [(1R,2R,6S,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E,6E)-deca-2,4,6-trienoate
SMILES: CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
SELFIES: [C][C][C][/C][=C][/C][=C][/C][=C][\C][=Branch1][C][=O][O][C@@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C@][Branch1][C][O][C@@H1][C][=C][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][=C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Branch2][C][Ring2][Ring1][=Branch2][Branch1][C][C][C]
InChI: InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1
Topological polar surface area: 110.0
XLogP: 4.2
The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as linolenoyl (9Z,12Z,15Z-octadecatrienoyl). It derives from an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
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][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-/t20-/m1/s1
Topological polar surface area: 113.0
XLogP: 3.8
The molecule is the dihydrochloride salt of sapropterin. It is used for the diagnosis and treatment of variant forms of phenylketonuria (hyperphenylalaninaemia) associated with tetrahydrobiopterin deficiency. Natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthetase. It has a role as a diagnostic agent and a coenzyme. It contains a sapropterin.
IUPAC name: (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one;dihydrochloride
SMILES: C[C@H](O)[C@H](O)[C@H]1CNc2[nH]c(=N)nc(O)c2N1.Cl.Cl
SELFIES: [C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][Ring1][N].[Cl].[Cl]
InChI: InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1
Topological polar surface area: 132.0
The molecule is an organic anion that is the conjugate base of 4-hydroxycoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxycoumarin.
IUPAC name: 2-oxochromen-4-olate
SMILES: O=c1cc([O-])c2ccccc2o1
SELFIES: [O][=C][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O]
InChI: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1
Topological polar surface area: 49.4
XLogP: 1.9
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has a role as an antigen. It derives from an alpha-D-galactose.
IUPAC name: (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Topological polar surface area: 169.0
XLogP: 11.2
The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
IUPAC name: (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc(O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch2][Ring1][Branch2][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1
Topological polar surface area: 107.0
XLogP: 5.8
The molecule is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has a role as an anticonvulsant and a drug allergen. It is an acetate ester, a dibenzoazepine, a carboxamide and a member of ureas. It derives from a licarbazepine.
IUPAC name: [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
SMILES: CC(=O)O[C@H]1Cc2ccccc2N(C(=N)O)c2ccccc21
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
Topological polar surface area: 72.6
XLogP: 2.0
The molecule is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is a cyclic acetal, an organic heterotetracyclic compound and a tertiary amino compound.
IUPAC name: N,N-dimethyl-2-naphtho[2,1-g][1,3]benzodioxol-5-ylethanamine
SMILES: CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2
SELFIES: [C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][O][Ring1][#C]
InChI: InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3
Topological polar surface area: 21.7
XLogP: 4.5
The molecule is a tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is an organic hydroxy compound, a tricyclic diterpenoid and an alkene.
IUPAC name: (1R,2S,4S,6R,7R,8R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-6-ol
SMILES: C=C[C@]1(C)C[C@@H](O)[C@]2(C)C(C)CC[C@]3(CCC[C@H]32)[C@@H](C)C1
SELFIES: [C][=C][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C][Branch1][C][C][C][C][C@][Branch1][=Branch2][C][C][C][C@H1][Ring1][Branch1][Ring1][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H34O/c1-6-18(4)12-15(3)20-10-7-8-16(20)19(5,17(21)13-18)14(2)9-11-20/h6,14-17,21H,1,7-13H2,2-5H3/t14?,15-,16-,17+,18-,19+,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 6.6
The molecule is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid.
IUPAC name: (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C38H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-37H2,1H3,(H,39,40)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 16.7
The molecule is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of a N(6)-methyl-L-lysine.
IUPAC name: (2S)-2-azaniumyl-6-(methylazaniumyl)hexanoate
SMILES: CNCCCC[C@H]([NH3+])C(=O)O
SELFIES: [C][N][C][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1
Topological polar surface area: 84.4
XLogP: -2.1
The molecule is an icosanoid anion that is the conjugate base of 11-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a HETE anion. It is a conjugate base of an 11-HETE.
IUPAC name: (5Z,8Z,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
SMILES: CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+
Topological polar surface area: 60.4
XLogP: 5.8
The molecule is a butan-4-olide having a bromomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organobromine compound.
IUPAC name: 3-(bromomethyl)-5,5-dimethyloxolan-2-one
SMILES: CC1(C)CC(CBr)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][Br][C][=Branch1][C][=O][O][Ring1][=Branch2]
InChI: InChI=1S/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3
Topological polar surface area: 26.3
XLogP: 1.6