445210
  -OEChem-10051720073D

 25 26  0     1  0  0  0  0  0999 V2000
   -3.1632    0.9041    1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.3812   -0.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    1.8784   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -1.6716   -0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -1.2052    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6668    1.0222    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.1454   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -0.3475    0.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3392   -0.3372   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.6094   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    1.7064   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3193   -0.9153    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.1328    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -2.0123    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9777   -1.0890   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.5660   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.0078    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    2.4981   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304   -1.8947   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -1.0237    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -0.2448   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    1.5009    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -3.0769    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    2.0209    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    0.6513    0.6652 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>
DB03000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)CN1C=NC2=C(N)N=CN=C12

> <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-/m0/s1

> <INCHI_KEY>
MJZYTEBKXLVLMY-YFKPBYRVSA-N

> <FORMULA>
C8H11N5O

> <MOLECULAR_WEIGHT>
193.2058

> <EXACT_MASS>
193.096359999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005241529428295284

> <JCHEM_AVERAGE_POLARIZABILITY>
19.215226982016993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
89.85000000000001

> <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

$$$$