6303
  -OEChem-10051722413D

 31 33  0     1  0  0  0  0  0999 V2000
    2.1965    0.2856    0.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.5534   -0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    2.1904    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    0.1514    0.1438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.8574   -0.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.5132    0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.6256    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.6120   -0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.6022    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8158   -1.2813   -0.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2635   -1.3834   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.0999    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0156    1.0378   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.2973    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.4504   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    0.7751   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.5788   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.5827    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.3222    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -0.6772   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -2.2542    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -1.5115   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511   -0.2646    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    1.2962   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    0.7838   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0506   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -2.4191   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    2.4020    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -2.5340    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    2.5114   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    1.4445   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1

> <INCHI_KEY>
OFEZSBMBBKLLBJ-BAJZRUMYSA-N

> <FORMULA>
C10H13N5O3

> <MOLECULAR_WEIGHT>
251.2419

> <EXACT_MASS>
251.101839307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00824853958986785

> <JCHEM_AVERAGE_POLARIZABILITY>
24.152766598715324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.4006691906666668

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.706912091083506

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.52749509289867

> <JCHEM_PKA_STRONGEST_BASIC>
3.9396528618549733

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
62.0985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$