58223272
  -OEChem-03281818563D

 51 55  0     1  0  0  0  0  0999 V2000
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    6.1710   -2.0459    0.8251 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -0.7050    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    2.3776   -0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    3.8602   -0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    3.0514    0.3081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.6243   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4847   -1.5149   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -1.4266    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.2148   -1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -2.9480   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.3884   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.5207    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.1969    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -0.2426    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    2.8134    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    3.5813   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.5027   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -0.4059    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.9260   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8291    1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -1.0891    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432   -0.9087    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2576    0.4757    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -1.6946   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    1.0743   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -1.0962   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2441    0.2884   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    0.2036   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -2.2699   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -0.9146   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -0.7553    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -2.1959    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -2.9236   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -1.4733   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5007   -3.7841   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -3.3764   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074   -2.5703    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    4.4420   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -0.3842   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.2065    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    2.2919    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    4.0069    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -1.1433   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1C(=NN2[C@@H]1CCCNC1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1

> <INCHI_KEY>
GPSQYTDPBDNDGI-MRXNPFEDSA-N

> <FORMULA>
C22H22N6O

> <MOLECULAR_WEIGHT>
386.459

> <EXACT_MASS>
386.185509352

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10366748727526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2639910173333337

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.657952415796455

> <JCHEM_PKA_STRONGEST_BASIC>
9.83115513116051

> <JCHEM_POLAR_SURFACE_AREA>
90.88

> <JCHEM_REFRACTIVITY>
123.86050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$