Mrv1652303192001293D
10 11 0 0 0 0 999 V2000
3.1103 0.7114 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 -0.6890 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 0.7703 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -1.2242 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -1.7404 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7115 1.1008 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 0.0863 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6108 -0.8584 0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3216 0.4258 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6166 -0.0712 -0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000292
> <DATABASE_NAME>
CDB
> <SMILES>
C[C@H]1C[C@H]2[C@H](C=C1)C2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m1/s1
> <INCHI_KEY>
LGNSZMLHOYDATP-VGMNWLOBSA-N
> <FORMULA>
C10H16
> <MOLECULAR_WEIGHT>
136.238
> <EXACT_MASS>
136.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.311434026197762
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
> <ALOGPS_LOGP>
3.46
> <JCHEM_LOGP>
2.845319271
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
44.98890000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.95e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000292
> <GENERIC_NAME>
delta4-carene
$$$$