5517
  -OEChem-07252212253D

 44 47  0     1  0  0  0  0  0999 V2000
   -2.2657    3.7044    0.0342 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.9586   -2.2309 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -5.8380    0.2537 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    3.3860    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    2.3531   -0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.4147    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    1.1142    0.0058 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.0272   -1.0510    0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.3434    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.4784    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.0053   -0.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4331    1.3611    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.2333   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    2.1407   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    1.3836    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    2.7086    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.6004    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.9282    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    2.9830    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    2.2330    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -0.1500    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    1.0801    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.8590    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.5667   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -2.5102    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    1.2155    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -3.9081   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -3.8514    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -4.5503    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    0.0945   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    1.2616    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    1.8523   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -0.6829    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.8843   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    2.6280   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    2.8836    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -1.1336    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7133   -1.9464   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    4.0187    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.0291    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.9766    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -4.4521   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -4.3518    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    2.4796   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  1  0  0  0  0
  5 44  1  0  0  0  0
  6 26  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16850

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1CCN(C1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)

> <INCHI_KEY>
WUWFMDMBOJLQIV-UHFFFAOYSA-N

> <FORMULA>
C19H15F3N4O3

> <MOLECULAR_WEIGHT>
404.349

> <EXACT_MASS>
404.109624848

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.030535127163059728

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17954847959617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.46908528519695025

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.22076963072099

> <JCHEM_PKA_STRONGEST_BASIC>
9.803198481047456

> <JCHEM_POLAR_SURFACE_AREA>
99.76

> <JCHEM_REFRACTIVITY>
98.34639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$