154409547
  -OEChem-06212216593D

 37 40  0     0  0  0  0  0  0999 V2000
    5.0651    2.8442    0.0798 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -2.0887    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016    0.6323   -0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015   -0.6279    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.6055    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -2.8002   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.5862   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.0677    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -2.0495   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.3900    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    1.4418    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -0.3743    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -2.6882   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    0.2857    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.8057    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    2.4055    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    0.5922    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    1.9545    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -0.4290    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    0.8993   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.5297    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    0.7986   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792    0.0841    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296   -0.0220    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -2.5103    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -2.2420   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -2.1316   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.7087   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    2.5003    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -3.7469   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    3.4655    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    0.2932    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.9111    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    1.4573   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -1.0905    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    1.2909   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    0.5550   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 37  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)

> <INCHI_KEY>
KNTCUVWNFYUDDX-UHFFFAOYSA-N

> <FORMULA>
C18H13FN2O3

> <MOLECULAR_WEIGHT>
324.311

> <EXACT_MASS>
324.09102045

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989369791641233

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58905089763931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-2-yl}benzoic acid

> <JCHEM_LOGP>
2.5537240053333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.202143554528327

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02726534315755

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1759086157662246

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
86.91549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(aminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$