9931954
  -OEChem-11291717163D

 42 45  0     0  0  0  0  0  0999 V2000
   -5.3150   -2.5869    0.1198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    2.2711   -0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.6935    0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    2.9008    0.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    0.8078   -0.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    0.5197   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.0422   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    1.9709   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.5255   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -1.4307    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    0.4947   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    2.7438    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -0.5250   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.9426   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.3177    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -1.7727    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -0.5027    1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -0.5473   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -0.5250   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -0.5027    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -0.5474   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -0.5248   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014    0.7871   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    2.1288    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    2.3512   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.6197    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    2.2666    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    3.7558    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    3.8604   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.3910    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -0.0215   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.4841    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.5642   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -0.4833    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.5630   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.0657    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -1.1054   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    1.2968   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2852    0.3036    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    1.8143   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    0.2715   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
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 13 19  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  2  0  0  0  0
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 20 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

> <INCHI_KEY>
HMABYWSNWIZPAG-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O

> <MOLECULAR_WEIGHT>
323.371

> <EXACT_MASS>
323.143390375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18574611078762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.454489927

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.91653306415277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.156547059396214

> <JCHEM_PKA_STRONGEST_BASIC>
9.31977889358019

> <JCHEM_POLAR_SURFACE_AREA>
56.92

> <JCHEM_REFRACTIVITY>
92.90729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$