451597
  -OEChem-10051720383D

 44 46  0     1  0  0  0  0  0999 V2000
    5.1806    1.7534    0.4474 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -0.4969    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -3.6003    0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.5742    0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    2.7923   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    1.0580   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    2.3499    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -0.4063    0.1642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -2.8654   -1.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    1.3039   -0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -1.5209    1.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    1.6580   -0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -0.3386    0.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.8428   -1.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932   -2.3689   -0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2847   -1.2840    0.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -1.1071   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5260   -0.0412   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.5523    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.7224   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.5177   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613    0.6060    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.3288    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    2.9558   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838    1.4619   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.1152   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -2.5464   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.7044    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -1.8046    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    0.7251   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189   -0.4849   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -3.3833   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -3.5472   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -3.8572    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    1.0737   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -2.0675    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    2.9670   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    3.2359    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483    3.7417   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3959    0.5413   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    2.2868   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253    1.3969    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    3.6375   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.5465   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04602

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1

> <INCHI_KEY>
BFPIKGKMRKBBBF-GRIPGOBMSA-N

> <FORMULA>
C12H19N6O6P

> <MOLECULAR_WEIGHT>
374.2896

> <EXACT_MASS>
374.110368882

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9151783971508518

> <JCHEM_AVERAGE_POLARIZABILITY>
34.288058187163074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R,5R)-3-amino-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.4426482511065912

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.291211950822284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2565321261490834

> <JCHEM_PKA_STRONGEST_BASIC>
9.186901176860905

> <JCHEM_POLAR_SURFACE_AREA>
169.08

> <JCHEM_REFRACTIVITY>
85.4542

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$