Mrv1533004241522062D          

 27 30  0  0  0  0            999 V2000
   -4.0225   -4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -3.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -4.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -5.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -4.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
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 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045988

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3

> <INCHI_KEY>
HUKJQMKQFWYIHS-UHFFFAOYSA-N

> <FORMULA>
C25H25NO

> <MOLECULAR_WEIGHT>
355.481

> <EXACT_MASS>
355.193614429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87150084218673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
7.0264027376666665

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.618509284699341

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
112.5827

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
JWH-122

> <CAS>
619294-47-2

$$$$