45375953
  -OEChem-10051722353D

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    1.3854   -1.4022   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9648    0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    2.9829    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.9235   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783   -0.2388    1.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386   -0.2075    0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -2.0540    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.8720   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.3119    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.2347   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.2186   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.8849   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644   -2.9545    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    2.2604    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -0.2412    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.1804   -1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3903   -0.1865   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.1633   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.3001    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264   -0.2096    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.5407    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -3.4590   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11836

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=C2OC(N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N7O/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/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)

> <INCHI_KEY>
GYLDXIAOMVERTK-UHFFFAOYSA-N

> <FORMULA>
C15H15N7O

> <MOLECULAR_WEIGHT>
309.333

> <EXACT_MASS>
309.133808131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67471380118967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.6378693336666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.698540162767888

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.85702310505393

> <JCHEM_PKA_STRONGEST_BASIC>
4.069103206327577

> <JCHEM_POLAR_SURFACE_AREA>
121.67

> <JCHEM_REFRACTIVITY>
97.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$