KIM
  Mrv0541 02241213492D          

 31 34  0  0  0  0            999 V2000
    1.4110   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    2.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 18  2  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 31  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08042

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC(=CC=N2)N(C)C2=CC3=C(C=C2)C(C)=NN3)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)

> <INCHI_KEY>
FLXGQDHYCWXTAI-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O3

> <MOLECULAR_WEIGHT>
420.4644

> <EXACT_MASS>
420.190988664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02470060585062009

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7785503745513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-methyl-N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.4079248686666657

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71466180635452

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.574398874795307

> <JCHEM_PKA_STRONGEST_BASIC>
4.413217765053165

> <JCHEM_POLAR_SURFACE_AREA>
97.42000000000002

> <JCHEM_REFRACTIVITY>
118.84710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

$$$$