Mrv1652306242018332D
18 19 0 0 1 0 999 V2000
3.4036 3.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 1.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 3.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 2.4686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1906 2.5444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7413 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 2.2136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5400 3.0519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 1.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 5 1 0 0 0 0
12 4 1 1 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
13 10 1 1 0 0 0
14 8 1 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
12 16 1 6 0 0 0
13 17 1 6 0 0 0
15 18 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006154
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(C)CCC2=C(C)CC[C@@]([H])(C[C@@]12[H])C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15+/m1/s1
> <INCHI_KEY>
YHAJBLWYOIUHHM-IPYPFGDCSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
26.2639672003638
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R,3aS,5S)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
4.462623543333334
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
67.2593
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,8aS)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,5,6,7,8,8a-octahydroazulene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006154
> <GENERIC_NAME>
Cadaverine
$$$$