1254
  Mrv1909 02142320512D          

 30 33  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
    4.0354   -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    1.2305    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
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03622

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC(=O)C2=CN=C(NC3=CC(=NC(C)=N3)N3CCNCC3)S2)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)

> <INCHI_KEY>
DOBZFFWLHXORTB-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN7OS

> <MOLECULAR_WEIGHT>
443.95

> <EXACT_MASS>
443.1295072

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948808026672377

> <JCHEM_AVERAGE_POLARIZABILITY>
45.283763891181124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.2980152726666665

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.183834944825769

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.995283630776338

> <JCHEM_PKA_STRONGEST_BASIC>
8.767675461626759

> <JCHEM_POLAR_SURFACE_AREA>
95.07000000000001

> <JCHEM_REFRACTIVITY>
121.48920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-03 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>
DBMET03622

> <NAME>
Dasatinib M4 metabolite

> <UNII>
38T0L9673E

$$$$