Mrv1572004191602162D          

 18 19  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
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    2.9441    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
    1.3556    2.3479    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
    2.7845    2.3479    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
    2.0701    1.9354    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
    0.6411    1.9354    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
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008172

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3

> <INCHI_KEY>
VDBHOHJWUDKDRW-UHFFFAOYSA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.378

> <EXACT_MASS>
244.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.90243437528691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.513151794

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.296410203112035

> <JCHEM_PKA_STRONGEST_BASIC>
-7.391097755792115

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
76.97919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Phantolide

> <CAS>
15323-35-0

$$$$