447594
  -OEChem-10051720283D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.9884   -0.5300    0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    2.1244    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -2.6090    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.2578    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    2.2919   -1.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -1.8826   -0.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.5396    0.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.8082    0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -1.4165   -0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    0.9915   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0539    0.4122    0.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1885    1.0154   -0.4165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3022   -0.2701    0.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7209   -1.4709   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    0.2856    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -1.5623   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.7368   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973   -0.4398   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    1.7070    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.3004   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    1.1700    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    1.0848   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.1590    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -1.6883   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.3152   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    2.9463   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    2.6747   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    2.0064    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -2.2303   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -2.7347    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    2.6955    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   -1.1763   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.3486   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(N)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1

> <INCHI_KEY>
CQKMBZHLOYVGHW-QYYRPYCUSA-N

> <FORMULA>
C10H14N6O3

> <MOLECULAR_WEIGHT>
266.2566

> <EXACT_MASS>
266.112738344

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9657573057819373

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54976395827824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-4-amino-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-2.197845668333333

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.713701139056203

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.375615624380817

> <JCHEM_PKA_STRONGEST_BASIC>
8.351501553545223

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
64.8531

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$