210332
  -OEChem-02092017513D

 56 60  0     0  0  0  0  0  0999 V2000
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   -5.0096   -2.9392    0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3717    3.4945   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7380    4.6773    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9253   -0.9244   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    1.3228   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -0.3300    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    1.7979    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.7190    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -2.2926    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.9692    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.9023    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.8647    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -0.1639   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.4556    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -0.7548   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036   -1.9880   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8540    3.2376   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    4.0880   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1636    1.6262    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    3.8533   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    5.2940   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    3.6808    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    2.8360    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9047   -0.9097   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -1.9696   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    1.8702    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.5455   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -0.4350    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -0.8505   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    2.8525    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.7065    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1275   -2.3037    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.7136   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07340

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCC(CC1)NC1=NC(NC2=CC=C(C=C2)N2CCOCC2)=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

> <INCHI_KEY>
ZFLJHSQHILSNCM-UHFFFAOYSA-N

> <FORMULA>
C21H27N7O

> <MOLECULAR_WEIGHT>
393.4854

> <EXACT_MASS>
393.227708521

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020403035389958607

> <JCHEM_AVERAGE_POLARIZABILITY>
43.91052515160523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-cyclohexyl-N2-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.578217087333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.446256044623148

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70974902390573

> <JCHEM_PKA_STRONGEST_BASIC>
4.374659923807364

> <JCHEM_POLAR_SURFACE_AREA>
90.99

> <JCHEM_REFRACTIVITY>
115.04219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

$$$$