Mrv1652306031609522D          

 24 26  0  0  0  0            999 V2000
    2.4820    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6420    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8215    0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    1.4344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.5206    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
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  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
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045984

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCN1C=C(C(=O)CC2=CC=CC=C2Cl)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3

> <INCHI_KEY>
YDINKDBAZJOSLV-UHFFFAOYSA-N

> <FORMULA>
C21H22ClNO

> <MOLECULAR_WEIGHT>
339.86

> <EXACT_MASS>
339.138992

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41192770151017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.060183569

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.033396256906531

> <JCHEM_PKA_STRONGEST_BASIC>
-7.670356001664315

> <JCHEM_POLAR_SURFACE_AREA>
22.0

> <JCHEM_REFRACTIVITY>
100.44529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chlorophenyl)-1-(1-pentylindol-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
JWH-203

> <CAS>
864445-54-5

$$$$