1254
  Mrv1909 02142321042D          

 34 37  0  0  0  0            999 V2000
    2.2082   -5.4426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.7295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    5.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354   -3.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    3.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -3.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    4.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -4.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -5.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03625

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7O3S/c1-13-9-15(32)10-16(23)20(13)28-21(33)17-12-24-22(34-17)27-18-11-19(26-14(2)25-18)30-5-3-29(4-6-30)7-8-31/h9-12,31-32H,3-8H2,1-2H3,(H,28,33)(H,24,25,26,27)

> <INCHI_KEY>
YYTXGSVGHHVHNZ-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN7O3S

> <MOLECULAR_WEIGHT>
504.01

> <EXACT_MASS>
503.1506366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.601691475136484

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33058508818857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.622093225097464

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.997268099522751

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921574051780299

> <JCHEM_PKA_STRONGEST_BASIC>
7.183443290799556

> <JCHEM_POLAR_SURFACE_AREA>
126.74000000000001

> <JCHEM_REFRACTIVITY>
135.05710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03625

> <NAME>
Dasatinib M20 metabolite

> <UNII>
7EW75J44EY

$$$$