Mrv0541 02231216582D          

 55 60  0  0  1  0            999 V2000
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    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.1612   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4707   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0228   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6103   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9458   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1902   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8433   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3953   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490   -0.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0627   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2558    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0008    0.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5528    1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    1.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6148    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217    0.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 18 19  2  0  0  0  0
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  6 20  1  0  0  0  0
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 39 44  1  0  0  0  0
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 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03482

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC2=C(C=C1C)N=C1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1

> <INCHI_KEY>
InChIKey=UXOZEHHQWXVTPI-KEJZVSMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.75809813910897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
814.183683556

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H36N10O15P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-6.196466918046109

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
814.591

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6567729768094144

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8549085786838324

> <JCHEM_PKA_STRONGEST_BASIC>
5.042334951118316

> <JCHEM_POLAR_SURFACE_AREA>
359.6599999999999

> <JCHEM_REFRACTIVITY>
186.81820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

$$$$