BI9
  Mrv0541 02241213262D          

 33 36  0  0  0  0            999 V2000
    8.3053   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8763   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1619    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    3.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07460

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=C(NC2=NC(NC3=CC=C(C=C3OC)N3CCOCC3)=NC=C2Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

> <INCHI_KEY>
UYJNQQDJUOUFQJ-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN6O3

> <MOLECULAR_WEIGHT>
468.936

> <EXACT_MASS>
468.167666403

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003873322176560046

> <JCHEM_AVERAGE_POLARIZABILITY>
49.447475706108925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.913063736333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64767612362165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.886882347687024

> <JCHEM_PKA_STRONGEST_BASIC>
2.6100381959428196

> <JCHEM_POLAR_SURFACE_AREA>
100.64000000000001

> <JCHEM_REFRACTIVITY>
128.7004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE

$$$$