AP9
  Mrv0541 02241213232D          

 29 31  0  0  0  0            999 V2000
    2.1815   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    2.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    4.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    2.2877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07379

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC(N)=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1

> <INCHI_KEY>
RAMROQQYRRQPDL-OAHLLOKOSA-N

> <FORMULA>
C19H26ClN7O

> <MOLECULAR_WEIGHT>
403.909

> <EXACT_MASS>
403.188736196

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006503969768171675

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58172333709335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.2755491500000007

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917206450259162

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971062376610007

> <JCHEM_PKA_STRONGEST_BASIC>
4.112541777074461

> <JCHEM_POLAR_SURFACE_AREA>
113.91

> <JCHEM_REFRACTIVITY>
113.80089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-({6-[(3-Amino-5-chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methyl-1-butanol

$$$$