Mrv0541 02241221272D
15 16 0 0 0 0 999 V2000
-1.5519 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -0.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -1.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 -1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -2.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -0.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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 0 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
6 13 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
2 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302863
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC2C(CC1)=C(C)CCCC2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3
> <INCHI_KEY>
LCOSCMLXPAQCLQ-UHFFFAOYSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.3511
> <EXACT_MASS>
204.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
25.99606024850999
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene
> <ALOGPS_LOGP>
5.63
> <JCHEM_LOGP>
4.417717896666666
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
68.25829999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-himachalene
> <JCHEM_VEBER_RULE>
1
$$$$