129103609
  -OEChem-05201910333D

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    0.7894    3.0002    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4958   -3.4443   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -1.5573   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.7403   -2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -3.8091   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -0.8693   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    3.2350    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6150   -1.8557   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1CCC2=C(C=C(F)C=N2)[C@H]2CCCN2C2=NC3=C(C=NN3C=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1

> <INCHI_KEY>
OEBIHOVSAMBXIB-SJKOYZFVSA-N

> <FORMULA>
C20H21FN6O

> <MOLECULAR_WEIGHT>
380.427

> <EXACT_MASS>
380.176087483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.663882214203014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexaazapentacyclo[16.5.2.0^{2,6}.0^{7,12}.0^{21,25}]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.319805690666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.875943327701696

> <JCHEM_PKA_STRONGEST_BASIC>
1.8408377547176058

> <JCHEM_POLAR_SURFACE_AREA>
75.42

> <JCHEM_REFRACTIVITY>
114.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-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

$$$$