46781165
  -OEChem-10261720053D

 40 40  0     0  0  0  0  0  0999 V2000
    5.2935    1.1885   -0.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -0.5245    0.9402 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -0.8230   -1.2002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    4.9915   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.4536    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -1.5106   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407   -3.8768   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    1.7176   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.7860    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    2.9359    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -0.4132    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3283    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    3.8910   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.9055    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -1.4836    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.1715   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.9840   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -1.4052    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -0.0870   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -2.6845   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237   -2.6381   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.0435   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152    1.1689   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    0.4407    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    1.3288    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.6208    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    3.4715    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    3.3952   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    4.2711   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    1.8306   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.4546    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    1.9546   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609   -2.3104    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -2.8351   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -3.5058    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    5.5824   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1545   -2.4648    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -1.7916   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -4.6603    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413   -3.8457   -0.3078 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 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])O\N=C(\C1=C([H])C([H])=C(C([H])=C1[H])C(F)(F)F)C([H])([H])C([H])([H])C([H])([H])C([H])([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2/b19-13+

> <INCHI_KEY>
GCSLDHTZSDNYEC-CPNJWEJPSA-N

> <FORMULA>
C14H19F3N2O2

> <MOLECULAR_WEIGHT>
304.313

> <EXACT_MASS>
304.139862349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.010014840978332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentan-1-ol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.1521930766666673

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.918607056733112

> <JCHEM_PKA_STRONGEST_BASIC>
8.863029626244266

> <JCHEM_POLAR_SURFACE_AREA>
67.84

> <JCHEM_REFRACTIVITY>
74.4459

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$