4174
  -OEChem-02111911383D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9339   -2.1697    1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    1.5779   -1.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.5188   -0.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.4643   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.2332   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.8268   -1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -2.6807    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -1.3462    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -0.2525    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.1195    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    0.4842   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.2392    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.9282    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.4326   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    1.9278    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    1.9312    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.6790   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -1.0172   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -2.0672   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -2.7043   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -2.7932   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.6054    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -3.6140    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.4255    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.2543   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    1.5653    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.0918    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -1.3550   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    2.8088    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    2.8794    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    2.4285   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C(=O)C1=CN=CC=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

> <INCHI_KEY>
FJLBFSROUSIWMA-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O

> <MOLECULAR_WEIGHT>
226.2738

> <EXACT_MASS>
226.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.983628742593073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2-bis(pyridin-3-yl)propan-1-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.028888880666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.865916228599409

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
65.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bosutinib monohydrate

> <JCHEM_VEBER_RULE>
0

$$$$