Mrv1652310201622462D          

 31 33  0  0  1  0            999 V2000
   -4.1706    3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    2.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    0.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7945   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2701    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.9141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -4.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 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
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
> <DATABASE_ID>
DB11766

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)NCCN1C[C@H]2CN(CCOC3=CC=C(C=C3F)C#N)C[C@@H](C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/t17-,18+

> <INCHI_KEY>
BLLNYXOLLAVTRF-HDICACEKSA-N

> <FORMULA>
C22H31FN4O4

> <MOLECULAR_WEIGHT>
434.512

> <EXACT_MASS>
434.232933657

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26859604710167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-{2-[(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl}carbamate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.2762840426666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111954483390072

> <JCHEM_PKA_STRONGEST_BASIC>
6.503639320278339

> <JCHEM_POLAR_SURFACE_AREA>
87.06

> <JCHEM_REFRACTIVITY>
113.76610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-{2-[(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11766

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD-1305

$$$$