146019667
  -OEChem-09202313093D

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    4.6483   -4.3655    0.9667 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6956    1.5971   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    2.2352    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9870    3.0805    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.4240    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    1.7607    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    0.0318   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.4757    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.8658    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -2.1598   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313   -1.2601   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03710

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5O3/c22-20(28)15-3-1-14(2-4-15)18-9-10-23-21(25-18)24-16-5-7-17(8-6-16)26-11-12-29-13-19(26)27/h1-10H,11-13H2,(H2,22,28)(H,23,24,25)

> <INCHI_KEY>
FAFVMTYJSZEJOF-UHFFFAOYSA-N

> <FORMULA>
C21H19N5O3

> <MOLECULAR_WEIGHT>
389.415

> <EXACT_MASS>
389.148789492

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3494085542465883

> <JCHEM_AVERAGE_POLARIZABILITY>
40.301642519902416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_LOGP>
1.808293185666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.25544026140286

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.176214771042654

> <JCHEM_PKA_STRONGEST_BASIC>
1.9783673426266224

> <JCHEM_POLAR_SURFACE_AREA>
110.44000000000001

> <JCHEM_REFRACTIVITY>
107.46039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$