11618268
  -OEChem-05201911263D

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   -1.2821   -0.8747    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1470   -2.2505   -1.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.0539    1.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3607   -1.9904   -1.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4918   -0.4666    0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.2142    1.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9457   -0.1323    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.9946    2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.9570   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.1810   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.1591    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.0662   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.7367    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336   -1.3957   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -0.2608   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.2259    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    2.0669   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    3.1474    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -1.3290   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209   -2.3106    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -1.2499   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.1667   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    4.2471    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    4.2567   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -2.5791   -2.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    0.1384    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    0.7943    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.5232   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3296   -0.5749    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    0.4961   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -3.0020    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.2220   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7774   -3.1428    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB15407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=NC=NC2=C1NC=N2)C1=NC2=C(C=C(F)C=C2)C(=O)N1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1

> <INCHI_KEY>
DOCINCLJNAXZQF-LBPRGKRZSA-N

> <FORMULA>
C21H16FN7O

> <MOLECULAR_WEIGHT>
401.405

> <EXACT_MASS>
401.140036326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.487628582668236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-3-phenyl-2-[(1S)-1-[(7H-purin-6-yl)amino]ethyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7961040676666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.678616536614978

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.190826296626618

> <JCHEM_PKA_STRONGEST_BASIC>
2.848403388426919

> <JCHEM_POLAR_SURFACE_AREA>
99.16000000000001

> <JCHEM_REFRACTIVITY>
113.92830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-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

$$$$