3386
  -OEChem-10051719153D

 40 41  0     1  0  0  0  0  0999 V2000
   -5.2489   -0.7521   -0.5604 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -0.2326    1.5144 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    1.3340    0.0532 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.5594   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.4020   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.2582    0.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0921    1.1338    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -1.2259    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    2.6305    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8912   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.8928    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.4627   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -3.2615   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.2630    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.4234   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.2454    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    0.2602   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -3.9473    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    4.8307    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.5240   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.1448    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041    0.1523    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.4993    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.8655    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.9177   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    2.9008   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.8564    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3792   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4496    3.1621   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -3.7935   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -3.7970    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.0365   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    1.9537    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6729    5.3862   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    5.1294    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    5.1274   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -1.2181   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.7624    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
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  7 24  1  0  0  0  0
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 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

> <INCHI_KEY>
RTHCYVBBDHJXIQ-UHFFFAOYSA-N

> <FORMULA>
C17H18F3NO

> <MOLECULAR_WEIGHT>
309.3261

> <EXACT_MASS>
309.134048818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99842899436403

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32814964888584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$