Mrv1572004051602042D          

 34 36  0  0  0  0            999 V2000
   -4.5968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.1649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -2.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 28  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  1  2  0  0  0  0
  3  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6 30  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
 12  8  1  0  0  0  0
  8 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 31  1  0  0  0  0
 24 21  1  0  0  0  0
 21 25  2  0  0  0  0
 24 22  2  0  0  0  0
 23 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001849

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2

> <INCHI_KEY>
XHXFZZNHDVTMLI-UHFFFAOYSA-N

> <FORMULA>
C22H28ClN7O3S

> <MOLECULAR_WEIGHT>
506.02

> <EXACT_MASS>
505.1662867

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.116849802416795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide hydrate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.832080553026656

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.867932064029041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.514291466975514

> <JCHEM_PKA_STRONGEST_BASIC>
7.184164671318635

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
133.07619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dasatinib hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001849

> <NAME>
Dasatinib monohydrate

> <DRUG_DRUGBANK_ID>
DB01254

> <DRUG_NAME>
Dasatinib

> <CAS_NUMBER>
863127-77-9

> <UNII>
RBZ1571X5H

$$$$