16122633
  -OEChem-10051721103D

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   -6.3608    0.3143    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.0668   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    2.0914    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.8581   -1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    3.4246    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    3.2309   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.5650   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -0.1760    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.4316    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.2472   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.8259   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.6416    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.0193    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.2039   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.3371   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -1.9413   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -1.7572    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -2.4071    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.8049   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -0.0695    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493   -0.5770    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -2.4456   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406    1.3492    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6987    1.3165   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    2.0248   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    3.2963    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8753    0.3183   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.5266   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)

> <INCHI_KEY>
HPWBHQIUIBFTQC-UHFFFAOYSA-N

> <FORMULA>
C22H20ClN5

> <MOLECULAR_WEIGHT>
389.881

> <EXACT_MASS>
389.140723372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.839057695716758

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73169104487751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.3960946158056644

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.42951674888159

> <JCHEM_PKA_STRONGEST_BASIC>
9.800251811239901

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
121.63990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$