Mrv0541 02231217002D          

 58 63  0  0  1  0            999 V2000
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    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5572    0.4445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0421    1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5968   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1673    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3604    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  2  0  0  0  0
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 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
  6 58  1  0  0  0  0
 51 58  1  0  0  0  0
M  CHG  2   6   1  26  -1
M  END
> <DATABASE_ID>
DB03531

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)C2=CC(C)=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18-,19+,22-,23+,24-,30-/m1/s1

> <INCHI_KEY>
InChIKey=VVZGWZAMSAFRNS-UUVTYHGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
78.5028705604438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
855.198999269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H39N9O16P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2R,3R,4R)-5-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-5-ium

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-5.378295511789191

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
855.6396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.670989866735672

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574637601315063

> <JCHEM_PKA_STRONGEST_BASIC>
4.98434384397656

> <JCHEM_POLAR_SURFACE_AREA>
366.9699999999999

> <JCHEM_REFRACTIVITY>
193.6622

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2R,3R,4R)-5-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-3H-benzo[g]pteridin-5-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone

$$$$