Mrv1909 05072013562D          

 31 35  0  0  0  0            999 V2000
   -1.0257   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -0.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -1.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    0.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -0.6195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 15 21  1  0  0  0  0
 22 10  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 10 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11791

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
LIOLIMKSCNQPLV-UHFFFAOYSA-N

> <FORMULA>
C23H17FN6O

> <MOLECULAR_WEIGHT>
412.428

> <EXACT_MASS>
412.144787354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <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>
1

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

> <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>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidin hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11791

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Capmatinib

> <SYNONYMS>
Capmatinib

> <PRODUCTS>
Tabrecta

> <SALTS>
Capmatinib hydrochloride

$$$$