Mrv1652303192001503D
11 12 0 0 0 0 999 V2000
2.7902 0.3094 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 1.2774 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 1.0465 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 -0.9887 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 -1.2769 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 -0.2378 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 0.0673 -0.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1410 -1.0481 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4164 -1.4348 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 0.4321 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0056 -2.0922 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
M END
> <DATABASE_ID>
CDB000675
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
> <INCHI_KEY>
DCSCXTJOXBUFGB-SFYZADRCSA-N
> <FORMULA>
C10H14O
> <MOLECULAR_WEIGHT>
150.221
> <EXACT_MASS>
150.104465071
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.367951520540167
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
> <ALOGPS_LOGP>
2.30
> <JCHEM_LOGP>
2.2381560493333343
> <ALOGPS_LOGS>
-1.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.843767813525115
> <JCHEM_PKA_STRONGEST_BASIC>
-4.725266923599422
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
45.3663
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
verbenone
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000675
> <GENERIC_NAME>
Verbenone
$$$$