Mrv1652306031609522D          

 32 37  0  0  0  0            999 V2000
    3.2562    3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    4.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    3.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    3.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    4.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  1  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  2  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  2  0  0  0  0
 31 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045975

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=C3N1C(CN1CCOCC1)COC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3

> <INCHI_KEY>
HQVHOQAKMCMIIM-UHFFFAOYSA-N

> <FORMULA>
C27H26N2O3

> <MOLECULAR_WEIGHT>
426.516

> <EXACT_MASS>
426.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67833969071899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-11-[(morpholin-4-yl)methyl]-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.474789923333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.3750896125982175

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
125.47459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-11-(morpholin-4-ylmethyl)-3-(naphthalene-1-carbonyl)-9-oxa-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4(12),5,7-tetraene

> <JCHEM_VEBER_RULE>
0

> <NAME>
WIN 55212-2

> <CAS>
131543-23-2

$$$$