PB4
  Mrv0541 02231217532D          

 30 32  0  0  0  0            999 V2000
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    0.1672    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -2.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9762    4.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -3.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2617   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1672    1.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04760

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(F)C=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC(C)=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
PYFRREJCFXFNRR-UHFFFAOYSA-N

> <FORMULA>
C22H20F2N4O2

> <MOLECULAR_WEIGHT>
410.4166

> <EXACT_MASS>
410.155432314

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.701020892405657e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01414319470013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4,N6-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.7312617133333337

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.104737544670428

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.099003134157044

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3195713241870837

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
109.66889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

$$$$