12225835
  -OEChem-07032011583D

 27 27  0     1  0  0  0  0  0999 V2000
    4.0140    0.0873   -0.3029 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    1.7893   -0.6946 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    1.1474    1.3523 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -0.2951    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    0.9323    0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0463   -0.1071    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.5089   -0.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6827   -0.6139    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    1.7214   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062    0.2407    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -1.9246   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.2279    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.3931   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.5448   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.6792    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.9422    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.6284    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -0.2382   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    1.4350   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    2.4744   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.2002   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.2658    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007   -2.5920   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    1.2643   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -3.4183   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -1.9280   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641   -0.0637    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC(=CC=C1)C(F)(F)F)NO

> <INCHI_IDENTIFIER>
InChI=1S/C10H12F3NO/c1-7(14-15)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14-15H,5H2,1H3

> <INCHI_KEY>
WCJDAVUCGZTNMX-UHFFFAOYSA-N

> <FORMULA>
C10H12F3NO

> <MOLECULAR_WEIGHT>
219.207

> <EXACT_MASS>
219.087098499

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003758430615473

> <JCHEM_AVERAGE_POLARIZABILITY>
19.4486614839833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}hydroxylamine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.790737514666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.642843871334557

> <JCHEM_PKA_STRONGEST_BASIC>
4.704023276397391

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
61.936299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}hydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$