447903
  -OEChem-11191917153D

 38 40  0     1  0  0  0  0  0999 V2000
    3.2908    1.5464   -0.4002 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -1.4709    1.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -4.3631    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    0.2458    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -2.5744   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    2.7060   -0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    1.8619   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    0.9385   -1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    2.7003    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -1.1813    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -0.2022   -0.5468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.9804    0.7165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    2.9613    0.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    3.0403    1.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -2.1473    0.5520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3973   -3.2356   -0.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0453   -2.9693   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -1.9744    0.4846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3467   -0.8878   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.1887    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -1.4817   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.7490   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.2144   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    2.3550    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -2.7994    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -3.4496   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.3850   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -3.8765   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -2.1762    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.5899   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -1.2497   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -4.4739    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -0.0183   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.5404    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    4.0538    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.5551    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    2.6638   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    1.5530   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 33  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 34  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
AQIVLFLYHYFRKU-VPENINKCSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.457682069874423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-4.239302513546046

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.2293734533210627

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.730598555294005

> <JCHEM_PKA_STRONGEST_BASIC>
21.848380934868292

> <JCHEM_POLAR_SURFACE_AREA>
202.73999999999998

> <JCHEM_REFRACTIVITY>
86.01859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

$$$$