Mrv1652301121721422D          

 24 26  0  0  0  0            999 V2000
    3.1349    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.1285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    0.0000    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002090

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2[O]=C(N)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N7O.ClH/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10;/h3-7,20H,17H2,1-2H3,(H2,16,18,19);1H

> <INCHI_KEY>
BIIIFXZHOONGOL-UHFFFAOYSA-N

> <FORMULA>
C15H17ClN7O

> <MOLECULAR_WEIGHT>
346.8

> <EXACT_MASS>
346.1183109

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.115035659435435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-3H-1lambda3,3-benzoxazol-2-amine hydrochloride

> <ALOGPS_LOGP>
1.31

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_POLAR_SURFACE_AREA>
141.81

> <JCHEM_REFRACTIVITY>
111.47950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}-3H-1lambda3,3-benzoxazol-2-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002090

> <NAME>
Sapanisertib Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11836

> <DRUG_NAME>
Sapanisertib

> <CAS_NUMBER>
1422006-46-9

> <UNII>
9T2Z08R92D

$$$$