118878093
  -OEChem-05201910413D

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    1.6165    1.2465    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    3.0271    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2167    0.0183   -1.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2114    1.7476   -0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5754   -2.0164    0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3695   -2.7028    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.9757    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.5588    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687    2.0951    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    3.4056    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    3.8211    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911    1.7705    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -0.4352    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -1.2906   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.2072    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -3.6871   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0870    0.2426   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    1.9333    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0429   -3.5195   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15003

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(NC2=NC=CC(=N2)N2C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2CC2(F)F)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

> <INCHI_KEY>
BUWBRTXGQRBBHG-MJBXVCDLSA-N

> <FORMULA>
C18H21F2N7O

> <MOLECULAR_WEIGHT>
389.411

> <EXACT_MASS>
389.17756465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26120898111385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,5S)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5494155689999989

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.364509373029492

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.909443686186965

> <JCHEM_PKA_STRONGEST_BASIC>
4.445280700339906

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
109.73329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 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

$$$$