Mrv1533007301516512D
19 20 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 2 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 2 0 0 0 0 0 0 0 0 0
1.7413 1.3886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7413 2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 0.6018 0.0000 H 0 0 0 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 1.7466 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 1 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 6 0 0 0
14 8 1 0 0 0 0
14 11 1 0 0 0 0
15 9 2 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
11 16 1 6 0 0 0
12 17 1 6 0 0 0
13 18 1 1 0 0 0
14 19 1 6 0 0 0
M END
> <DATABASE_ID>
FDB003889
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(C)CC[C@@]2([H])C1=C[C@@]([H])(CC[C@@]2([H])C)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/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1
> <INCHI_KEY>
DUYRYUZIBGFLDD-AAVRWANBSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.357
> <EXACT_MASS>
204.187800773
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
25.754174420442958
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
> <ALOGPS_LOGP>
5.73
> <JCHEM_LOGP>
4.506281368000001
> <ALOGPS_LOGS>
-4.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
67.52590000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB003889
> <GENERIC_NAME>
1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene
$$$$