PB3
  Mrv0541 02231217532D          

 28 30  0  0  0  0            999 V2000
    0.0312    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -4.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04759

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)

> <INCHI_KEY>
GTBUZLPQANSGGE-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O2

> <MOLECULAR_WEIGHT>
374.4357

> <EXACT_MASS>
374.174275968

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.806290121035166e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.81441788051208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
3.445857840666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099404551088417

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.093821370437741

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3195712101988941

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
109.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04759

> <DRUG_GROUPS>
experimental

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

$$$$