49836093
  -OEChem-10051722343D

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    3.3985   -0.5419    2.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.2507    2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    2.9331   -1.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    3.5075   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    0.2947    0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.8585    0.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -1.2516    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1443   -2.2838   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.0210    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.6804    1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -1.0233    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.6042   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    0.3634    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    0.8428   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.9579    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -2.8917   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -3.5311   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.5249    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    1.9964   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    2.3266   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -3.8297   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -4.1465   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -1.0161    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    3.8824   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -1.1946   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    0.9605   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9278    2.4135    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.4624    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.0547    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=C(CN2C(=O)[C@@]3(COC4=C3C=C3OCOC3=C4)C3=CC=CC=C23)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1

> <INCHI_KEY>
NEBUOXBYNAHKFV-NRFANRHFSA-N

> <FORMULA>
C22H14F3NO5

> <MOLECULAR_WEIGHT>
429.351

> <EXACT_MASS>
429.082407044

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.48890347543769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,2-dihydro-6',10',12'-trioxaspiro[indole-3,4'-tricyclo[7.3.0.0^{3,7}]dodecane]-1',3'(7'),8'-trien-2-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.454858289333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.055180367563975

> <JCHEM_POLAR_SURFACE_AREA>
61.14000000000001

> <JCHEM_REFRACTIVITY>
100.34900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-6',10',12'-trioxaspiro[indole-3,4'-tricyclo[7.3.0.0^{3,7}]dodecane]-1',3'(7'),8'-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$