432824
  -OEChem-10061700223D

 37 38  0     1  0  0  0  0  0999 V2000
   -4.7695   -1.0832   -0.0550 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -2.3899   -0.1511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -1.3083    1.6832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.1719    1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.0563   -0.0673 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7368   -0.1152   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    1.1139    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8798   -1.2177   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    0.0295    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5148    1.2480    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.0730   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.1278   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -1.3000   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.0016    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    2.1071   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.0355   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    2.0701   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.9990   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.1803    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952   -1.0475   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.0901   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.0280   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -2.1469   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.1600    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.8774    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562    1.2819    2.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    2.1836    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8828   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -0.1497   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325   -1.3229    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -1.6507   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -2.0246   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.3386   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.8033    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    2.9485   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    2.8755   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.9882   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N1CCOC(C1)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H18F3NO/c1-10(2)18-6-7-19-13(9-18)11-4-3-5-12(8-11)14(15,16)17/h3-5,8,10,13H,6-7,9H2,1-2H3

> <INCHI_KEY>
FVYUQFQCEOZYHZ-UHFFFAOYSA-N

> <FORMULA>
C14H18F3NO

> <MOLECULAR_WEIGHT>
273.299

> <EXACT_MASS>
273.134048693

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.804313507711942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(propan-2-yl)-2-[3-(trifluoromethyl)phenyl]morpholine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.4071406623333327

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.197796259467921

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
68.48650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaflozane

> <JCHEM_VEBER_RULE>
1

$$$$