Mrv1652306231717432D          

 29 33  0  0  0  0            999 V2000
   -1.7458   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.2938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.7854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11 14  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 23  1  0  0  0  0
 16  5  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26  9  1  0  0  0  0
 27 15  1  0  0  0  0
 28 29  1  0  0  0  0
 29 16  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
 22 14  2  0  0  0  0
 28 26  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05928

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC=C2N=C(NC2=C1)C1=C(N)C2=C(NC1=O)C=CC=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

> <INCHI_KEY>
PIQCTGMSNWUMAF-UHFFFAOYSA-N

> <FORMULA>
C21H21FN6O

> <MOLECULAR_WEIGHT>
392.438

> <EXACT_MASS>
392.176087483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46400165388536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.347171321286154

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.493808770735708

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.559666908639397

> <JCHEM_PKA_STRONGEST_BASIC>
7.865825992449366

> <JCHEM_POLAR_SURFACE_AREA>
90.28

> <JCHEM_REFRACTIVITY>
112.3639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dovitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05928

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dovitinib

> <SYNONYMS>
Dovitinib

> <SALTS>
Dovitinib lactate hydrate

$$$$