2318
  -OEChem-10051722003D

 45 46  0     1  0  0  0  0  0999 V2000
    0.0702   -3.8384    0.6074 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.8800    1.3592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -3.0182    2.3451 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    2.1956   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.8376    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    2.2472    0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    2.2475   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7402    0.9777    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -0.3034   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    3.5291    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013    3.3948   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.8737    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.8859   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    3.3968    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -2.0576    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -2.0697   -1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.6556   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.6850    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0427    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.7546   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    0.4290    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -0.0771   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.7812   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -1.2875   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -1.6394   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    2.2333   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9837   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    0.9857    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    2.2611    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    3.4507    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    3.7113    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    4.4119   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    4.3501    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    3.3541   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.4134    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0644    4.2571   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    3.4649    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -2.5347   -2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -3.5774   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    1.0851    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.1556   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -1.0556   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -1.9571   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -2.5822   -1.4220 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 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
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  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 27  1  0  0  0  0
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 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3

> <INCHI_KEY>
CJAVTWRYCDNHSM-UHFFFAOYSA-N

> <FORMULA>
C19H20F3NO2

> <MOLECULAR_WEIGHT>
351.3628

> <EXACT_MASS>
351.144613504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928475540729561

> <JCHEM_AVERAGE_POLARIZABILITY>
34.831448415789026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.919877193666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.142427987044945

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
90.5678

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$