12082259
  -OEChem-10051722353D

 45 46  0     1  0  0  0  0  0999 V2000
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    4.2669    1.8883    1.5027 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -0.9919   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0218    1.2741   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.7981    1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477    2.9464    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.2740   -0.4915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2802   -1.1543   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.9969   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.1279   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.1674   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243   -1.9632    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    2.9848   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0043   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.1348    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    3.7174   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -2.3993   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.9894   -0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -2.7851    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -1.4062    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -2.5384    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -2.7983    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.0754    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    2.0472    1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    1.3940    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    0.0597    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCOC(=O)[C@H](OC1=CC=CC(=C1)C(F)(F)F)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1

> <INCHI_KEY>
BJBCSGQLZQGGIQ-QGZVFWFLSA-N

> <FORMULA>
C19H17ClF3NO4

> <MOLECULAR_WEIGHT>
415.79

> <EXACT_MASS>
415.0798202

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21488859437591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamidoethyl (2R)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.879637272

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.749423369579201

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6320130876304084

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
95.90490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(2-acetamidoethyl (4-chlorophenyl)(3-(trifluoromethyl)phenoxy)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$