Mrv0541 05061310182D          

 17 18  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031597

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3

> <INCHI_KEY>
CPNGMVOUDSBLOG-UHFFFAOYSA-N

> <FORMULA>
C15H19ClO

> <MOLECULAR_WEIGHT>
250.764

> <EXACT_MASS>
250.112442937

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.60286864650114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.838302655999999

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.576655857837126

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
73.5055

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pterosin H

> <CAS>
39004-41-6

$$$$