P01
  Mrv0541 02231217532D          

 28 30  0  0  0  0            999 V2000
   -2.9962   -1.8106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -3.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    0.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0051    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    2.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    1.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04751

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C2N=CN(C(C)C)C2=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

> <INCHI_KEY>
PMXCMJLOPOFPBT-HNNXBMFYSA-N

> <FORMULA>
C19H25ClN6O

> <MOLECULAR_WEIGHT>
388.894

> <EXACT_MASS>
388.177837159

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005665081339181251

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26287183126321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.1044751040000005

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784739713526085

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90442911917689

> <JCHEM_PKA_STRONGEST_BASIC>
3.8592243981717123

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
109.1005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purvalanol A

> <SYNONYMS>
2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine; Purv

$$$$