7X7
  Mrv0541 02241213182D          

 30 34  0  0  0  0            999 V2000
    9.7457    1.2681    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -0.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177    1.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    3.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    4.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    6.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    7.0431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    8.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    8.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    8.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    7.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    3.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07255

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=C(NC2=NC(NC3=CC(=CC=C3)N3CCOCC3)=NC=C2)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)

> <INCHI_KEY>
PNEWIQAEGKQNCE-UHFFFAOYSA-N

> <FORMULA>
C21H20ClN5O3

> <MOLECULAR_WEIGHT>
425.868

> <EXACT_MASS>
425.125467238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.029400066970432587

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0426575635059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-(5-chloro-2H-1,3-benzodioxol-4-yl)-N2-[3-(morpholin-4-yl)phenyl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.3196521096666665

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.447849851523461

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28113937058882

> <JCHEM_PKA_STRONGEST_BASIC>
4.481703311376657

> <JCHEM_POLAR_SURFACE_AREA>
80.77000000000001

> <JCHEM_REFRACTIVITY>
114.029

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

$$$$