118598754
  -OEChem-05201911013D

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    2.0125    0.7856   -0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -0.3353    1.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8651   -0.0628    0.8021 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.3326   -0.9295 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1577    1.1264    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    1.1901   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9762    2.5149    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.4751   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -2.0179   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    0.7265   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8972    0.0049   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -1.3388   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -3.6186   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.4909    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.0711   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.7552   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -0.5656    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2N(C(=O)C(NC3=CC(N)=NC=N3)=C1)C1(CCCCC1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

> <INCHI_KEY>
HKTBYUWLRDZAJK-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O2

> <MOLECULAR_WEIGHT>
340.387

> <EXACT_MASS>
340.164773908

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85693730002912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2',5'-dihydro-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8229761120000005

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.524454293346116

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.84496335485882

> <JCHEM_PKA_STRONGEST_BASIC>
6.348025604972254

> <JCHEM_POLAR_SURFACE_AREA>
113.24000000000001

> <JCHEM_REFRACTIVITY>
97.63879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$