56842109
  -OEChem-10051722393D

 47 49  0     1  0  0  0  0  0999 V2000
    5.6540    3.2249    0.2112 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    2.2630    2.1398 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0410    1.6923    0.8861 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5941    1.6332    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -4.2158    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    3.6724   -1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -3.1031    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    2.9218    1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    3.6482   -0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -1.7991   -1.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    0.6885   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    1.7760   -0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9296   -0.6164   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.8951   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -2.1018   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    3.1429   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -1.5445    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -3.0298    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -2.7512    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3738   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -1.9943   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    2.7655    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.9536   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.3392   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.2789    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    0.9811    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    1.3066   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.3117    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    2.0163    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -5.1028    1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    0.5243   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    0.9876   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    1.7741    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.1384   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -1.3377    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -3.4221    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691    4.5628   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.9498   -2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -3.0020   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.2526   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    0.6042   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -2.2816    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    2.3076   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.5743    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -5.9927    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -5.4391    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332   -4.6694    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
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 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CC2OC(=O)NC2=O)C=C1C(=O)NCC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O5/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)

> <INCHI_KEY>
ORZMUVMQJPGFOM-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O5

> <MOLECULAR_WEIGHT>
422.36

> <EXACT_MASS>
422.108956144

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.428182228511616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-2-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.022997439666667

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.767722842889643

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6332822739600665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3678226869385037

> <JCHEM_POLAR_SURFACE_AREA>
93.73

> <JCHEM_REFRACTIVITY>
99.23380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-2-methoxy-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$