Mrv1909 05072013572D          

 34 35  0  0  0  0            999 V2000
    1.6966   -2.6838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0995   -2.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    1.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1668    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8813    2.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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  6  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002950

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.CNC(=O)C1=C(F)C=C(C=C1)C1=NN2C(CC3=CC4=C(C=C3)N=CC=C4)=CN=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN6O.2ClH.H2O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20;;;/h2-9,11-13H,10H2,1H3,(H,25,31);2*1H;1H2

> <INCHI_KEY>
COWBUPJEEDYWKD-UHFFFAOYSA-N

> <FORMULA>
C23H21Cl2FN6O2

> <MOLECULAR_WEIGHT>
503.36

> <EXACT_MASS>
502.1087075

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003501928656854404

> <JCHEM_AVERAGE_POLARIZABILITY>
42.103917027865634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-N-methyl-4-{7-[(quinolin-6-yl)methyl]imidazo[1,2-b][1,2,4]triazin-2-yl}benzamide hydrate dihydrochloride

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.964354428333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.768465376983022

> <JCHEM_PKA_STRONGEST_BASIC>
4.54604467173301

> <JCHEM_POLAR_SURFACE_AREA>
85.07

> <JCHEM_REFRACTIVITY>
125.27250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidin hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002950

> <NAME>
Capmatinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB11791

> <DRUG_NAME>
Capmatinib

> <CAS_NUMBER>
1865733-40-9

> <UNII>
C2A374O70X

$$$$