Mrv1652306031609542D          

 27 30  0  0  0  0            999 V2000
   -5.4515    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370    3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081    3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    3.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    4.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    6.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    6.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    2.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    6.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    3.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    5.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    3.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    5.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    3.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    5.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    4.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    5.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 16  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045990

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C12

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

> <INCHI_KEY>
PALJPGHWDUHUPO-UHFFFAOYSA-N

> <FORMULA>
C25H25NO

> <MOLECULAR_WEIGHT>
355.481

> <EXACT_MASS>
355.193614429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.930115426348785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hexyl-3-(naphthalene-1-carbonyl)-1H-indole

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.957550013333334

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.628052038093026

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
112.14249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexyl-3-(naphthalene-1-carbonyl)indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
JWH-019

> <CAS>
209414-08-4

$$$$