Mrv0541 05031423442D          

 44 47  0  0  1  0            999 V2000
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   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8387   -6.7827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5032   -7.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6827   -7.4501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -6.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -8.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -6.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0505   -6.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -7.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -8.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  1  0  0  0
  9  6  1  0  0  0  0
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 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
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 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
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  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 12 25  1  6  0  0  0
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 31  1  1  0  0  0  0
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 36  5  1  0  0  0  0
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  6 37  1  6  0  0  0
  7 38  1  6  0  0  0
  9 39  1  1  0  0  0
 10 40  1  1  0  0  0
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 12 42  1  1  0  0  0
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 16 44  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01975

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)O[C@]([H])(COP(O)(=O)CP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1

> <INCHI_KEY>
ZPZRETFSCSWNDT-DBXCYWGHSA-N

> <FORMULA>
C16H25N5O13P2

> <MOLECULAR_WEIGHT>
557.3429

> <EXACT_MASS>
557.092408935

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9918244269563568

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57026882094897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-7.598669537373742

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8131989067332998

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6013267909350518

> <JCHEM_PKA_STRONGEST_BASIC>
4.9213088542480365

> <JCHEM_POLAR_SURFACE_AREA>
282.28999999999996

> <JCHEM_REFRACTIVITY>
113.47699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01975

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AMPCPR

> <SYNONYMS>
alpha-beta methylene ADP-ribose

$$$$