Mrv1652309272007402D
17 19 0 0 0 0 999 V2000
9998.906510001.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.757510000.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.7427 9999.5073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.9065 9998.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.1924 9998.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6205 9998.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.0312 9999.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.906510001.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.192010000.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.1920 9999.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9065 9999.3966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.6210 9999.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.330610000.2252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.616210000.6377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.616210001.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.045110001.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.045110000.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
8 1 1 1 0 0 0
12 7 1 6 0 0 0
11 4 1 6 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
14 15 1 6 0 0 0
13 3 1 1 0 0 0
17 2 1 0 0 0 0
8 14 1 0 0 0 0
12 14 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000109
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC=C(C)[C@]21[H])C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1
> <INCHI_KEY>
XUEHVOLRMXNRKQ-KHMAMNHCSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
26.162179830268414
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,5S,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]dec-3-ene
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
4.0881301626666655
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
65.76790000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R,7S,10R)-7-isopropyl-4,10-dimethyltricyclo[4.4.0.0^{1,5}]dec-3-ene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000109
> <GENERIC_NAME>
alpha-Cubebene
$$$$