1254
  Mrv1909 02142321012D          

 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
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    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
    5.1754    4.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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  4 28  2  0  0  0  0
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  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
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 19 20  2  0  0  0  0
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 29 32  2  0  0  0  0
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 32 33  1  0  0  0  0
 18 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03624

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN7O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32/h3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27)

> <INCHI_KEY>
VMCDXJFWSYUNPO-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN7O3S

> <MOLECULAR_WEIGHT>
501.99

> <EXACT_MASS>
501.1349865

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8153100818519018

> <JCHEM_AVERAGE_POLARIZABILITY>
50.270165080482265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
1.424093635753134

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.992680600677744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.16320923691624392

> <JCHEM_PKA_STRONGEST_BASIC>
6.334808034254212

> <JCHEM_POLAR_SURFACE_AREA>
123.58000000000001

> <JCHEM_REFRACTIVITY>
132.8685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03624

> <NAME>
Dasatinib M6 metabolite

> <UNII>
83FL89EU88

$$$$