Mrv0541 02241221142D
15 15 0 0 1 0 999 V2000
1.4289 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 0.2981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2400 0.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 0.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 1.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 2.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
1 13 1 0 0 0 0
5 14 1 0 0 0 0
1 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302790
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=C)[C@H]1CC\C(C)=C/CC\C(C)=C/C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6-,14-9-/t15-/m0/s1
> <INCHI_KEY>
XMRKUJJDDKYUHV-ZCGSDFCLSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.3511
> <EXACT_MASS>
204.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
25.933152460904736
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1Z,5Z,8S)-1,5-dimethyl-8-(prop-1-en-2-yl)cyclodeca-1,5-diene
> <ALOGPS_LOGP>
6.02
> <JCHEM_LOGP>
4.879526926666667
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
70.2829
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
germacrene
> <JCHEM_VEBER_RULE>
1
$$$$