Mrv1652310201622462D          

 31 36  0  0  1  0            999 V2000
    3.2819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    2.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3394    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    3.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9884    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460    2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529    2.8291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    1.8506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11769

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11769

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Funapide

> <SYNONYMS>
Funapide

$$$$