445211
  -OEChem-10051720023D

 25 26  0     1  0  0  0  0  0999 V2000
   -3.1448    0.8950   -1.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.3793    0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    1.8780    0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.6724    0.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -1.2039   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    1.0242   -0.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.1484    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -0.3524   -0.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3387   -0.3381    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.6094    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.7048    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.8972   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    0.1339   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -2.0120   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.5664    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -1.0900    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426   -1.0292   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    2.4958    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9316   -1.0340   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.8599    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.1973    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    0.7222   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -3.0764   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.0229   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    0.6542   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](O)CN1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1

> <INCHI_KEY>
MJZYTEBKXLVLMY-RXMQYKEDSA-N

> <FORMULA>
C8H11N5O

> <MOLECULAR_WEIGHT>
193.2058

> <EXACT_MASS>
193.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005241529428295285

> <JCHEM_AVERAGE_POLARIZABILITY>
19.18303084352273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5808636516666668

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.557895168049466

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.15410157799685

> <JCHEM_PKA_STRONGEST_BASIC>
3.744114473594016

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
52.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$