23581869
  -OEChem-02221821343D

 45 47  0     0  0  0  0  0  0999 V2000
   -2.5932    0.1617   -2.6601 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    0.4399    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.1013   -0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    0.4419   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.9232    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.5744   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.9160    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.9060   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -1.9362   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.7718   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    0.2659   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.7970    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -2.1609   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -3.1993    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -0.5271    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -3.3096   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.8985    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.3237    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500    0.7578   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.2787    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9221    2.1247   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    2.0232    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    1.8825   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    2.5152   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401    3.4156   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    1.1559    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -2.2583   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -4.1252    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -4.2871   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.4291    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    1.9183    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828    2.3670   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    1.5177   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    1.5580    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    2.5688    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    2.2653   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -2.7860    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -3.8597    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865    3.3909   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    3.2169   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    4.0456    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    3.9829   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    0.6539    4.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    1.1103    3.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    2.1830    3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYDURMHFWXCKMW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$