Mrv1718002221821342D          

 26 28  0  0  0  0            999 V2000
   -2.8650    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265    2.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 11 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 13 15  2  0  0  0  0
  5  8  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 17  1  0  0  0  0
  7 12  2  0  0  0  0
 17 18  1  0  0  0  0
 11  8  2  0  0  0  0
 10 19  1  0  0  0  0
  5  4  2  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
  4  1  1  0  0  0  0
 21 22  2  0  0  0  0
  3 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  2  0  0  0  0
 11 12  1  0  0  0  0
 19 24  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13994

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCNC(=O)C1=C(N)C2=CC=CC(=C2N=N1)C1=C(F)C=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)

> <INCHI_KEY>
KYDURMHFWXCKMW-UHFFFAOYSA-N

> <FORMULA>
C19H19FN4O2

> <MOLECULAR_WEIGHT>
354.385

> <EXACT_MASS>
354.149204031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.88234323179651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.9439576336666664

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.382337660853814

> <JCHEM_PKA_STRONGEST_BASIC>
2.917920108572524

> <JCHEM_POLAR_SURFACE_AREA>
90.13000000000001

> <JCHEM_REFRACTIVITY>
99.23450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-8-(2-fluoro-6-methoxyphenyl)-N-propylcinnoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13994

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-7325

$$$$