Mrv1652303202018592D
10 11 0 0 0 0 999 V2000
0.4407 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -1.6618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9607 -0.8368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2596 -0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4407 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -1.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 -0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 1 0 0 0
4 5 1 0 0 0 0
4 8 1 1 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
1 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000589
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC[C@H]2[C@@H](C1)C2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1
> <INCHI_KEY>
BQOFWKZOCNGFEC-DTWKUNHWSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.234
> <EXACT_MASS>
136.125200512
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.332731841765426
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
2.801661446333333
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
44.7223
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(-)-delta(3)-carene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000589
> <GENERIC_NAME>
Delta-3-carene
$$$$