Mrv1652306031609522D          

 28 31  0  0  0  0            999 V2000
   -0.5921   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    5.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    3.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    4.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    4.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045985

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3

> <INCHI_KEY>
UBMPKJKGUQDHRM-UHFFFAOYSA-N

> <FORMULA>
C25H25NO2

> <MOLECULAR_WEIGHT>
371.48

> <EXACT_MASS>
371.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36852363170221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxynaphthalene-1-carbonyl)-1-pentyl-1H-indole

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
6.3553100826666675

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862130288022719

> <JCHEM_POLAR_SURFACE_AREA>
31.23

> <JCHEM_REFRACTIVITY>
114.00469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxynaphthalene-1-carbonyl)-1-pentylindole

> <JCHEM_VEBER_RULE>
1

> <NAME>
JWH-081

> <CAS>
210179-46-7

$$$$