Mrv1652306031609542D          

 28 31  0  0  0  0            999 V2000
    3.5880    4.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  2  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 16  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045989

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22)27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2H3

> <INCHI_KEY>
LACIUQLUNACUKC-UHFFFAOYSA-N

> <FORMULA>
C26H27NO

> <MOLECULAR_WEIGHT>
369.508

> <EXACT_MASS>
369.209264493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04093474951395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
7.470971402666665

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6192053185526625

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
117.18369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
JWH-210

> <CAS>
824959-81-1

$$$$