483499
  -OEChem-05201910333D

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   -0.3223    0.7819    2.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -2.7339   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.9156   -0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177   -0.6040   -1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    3.2153    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    3.6545    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    4.5970    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.2233   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.0490    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.6697   -1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -1.2751    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -2.3609    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.2692    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -1.6194   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544   -3.5910    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -2.7017    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.0205    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.5789   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    0.2751    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294   -0.8518   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    0.0020    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.5612   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -1.4554   -2.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    0.3126    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    3.1105    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    3.3114    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    3.8336    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    5.4122    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    4.8455   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    2.1424   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    2.6132   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.0293    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.8130   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -4.1694    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -3.3289   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -4.2761    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -3.3336    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -3.2577    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.7991    2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -0.8137   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB14888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(N(CC2CC2)C(=O)NC1=O)C(=O)C1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-11(2)16-17(18(23)15-8-12(3)7-13(4)9-15)22(10-14-5-6-14)20(25)21-19(16)24/h7-9,11,14H,5-6,10H2,1-4H3,(H,21,24,25)

> <INCHI_KEY>
UCOAKFIVSAVHLC-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.239514542049406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.6848089163333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.933378124768197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64320826516312

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
97.5195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 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

$$$$