10221200
  -OEChem-10051722553D

 35 35  0     0  0  0  0  0  0999 V2000
   -4.5747    1.9556   -1.0952 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    0.5826    0.1865 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    2.1118    1.0656 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    1.4927   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.9343   -1.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.7962    0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.5399    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.2328   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.4086   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.4678   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.1031   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    0.7739    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -0.6490   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -1.4248    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928    0.2751    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    0.2257   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -0.5501    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    1.2101    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    2.0135    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -1.3766    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.1161    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -0.4077   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.0646   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.7587   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697   -3.2981    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -1.8639    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -0.0540    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.4427    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -0.6801   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.0617    1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.8601   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.5185    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    1.2023    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    2.7094    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004    2.5553   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCCC(=O)NCC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)

> <INCHI_KEY>
QLZOWJNFLXSDSH-UHFFFAOYSA-N

> <FORMULA>
C13H16F3NO2

> <MOLECULAR_WEIGHT>
275.271

> <EXACT_MASS>
275.113313248

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29518916691072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}butanamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1472617356666666

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.716183343318928

> <JCHEM_PKA_STRONGEST_BASIC>
-1.662646891606261

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
65.8567

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}butanamide

> <JCHEM_VEBER_RULE>
1

$$$$