444260
  -OEChem-10051720163D

 37 39  0     1  0  0  0  0  0999 V2000
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   -0.8817    1.1624    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    3.7234   -1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    3.8351    0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.8659    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -2.6599   -1.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.9756   -0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -3.3689    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.7129    0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    0.8366    0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.1190   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -2.6093   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -1.8524   -0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139    2.4981   -0.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923    2.6267   -0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1486    1.9887    0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1374    1.4348    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4078    1.1704    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.1824   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.1471    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -0.3398    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -1.6104   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -2.3060   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    1.7677   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    2.6318   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    2.8154    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.6626    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.1207   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.3673   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    3.5668   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758    4.5719   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.6778    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -3.1516   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285   -1.0969   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -2.7887   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -3.5376   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682   -2.7140   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 21  2  0  0  0  0
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 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBAHXXBYQACZMA-KSYZLYKTSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(C2=C3N=CN=C(N)C3=NN2)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1

> <INCHI_KEY>
PBAHXXBYQACZMA-KSYZLYKTSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.921071051046678

> <JCHEM_AVERAGE_POLARIZABILITY>
29.87939838629173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.744736134218708

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.254492038907481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2888414726623463

> <JCHEM_PKA_STRONGEST_BASIC>
0.3389793552221106

> <JCHEM_POLAR_SURFACE_AREA>
196.92999999999998

> <JCHEM_REFRACTIVITY>
75.036

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$