Mrv0541 02241220592D
15 16 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
2 11 1 0 0 0 0
8 12 1 0 0 0 0
5 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059698
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C1=C2C=C(C)C=CC2=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3
> <INCHI_KEY>
VMOJIHDTVZTGDO-UHFFFAOYSA-N
> <FORMULA>
C15H18
> <MOLECULAR_WEIGHT>
198.3034
> <EXACT_MASS>
198.140850576
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
24.859004939866452
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,6-dimethyl-4-(propan-2-yl)naphthalene
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
5.234574501999999
> <ALOGPS_LOGS>
-6.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
66.7814
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cadalene
> <JCHEM_VEBER_RULE>
1
$$$$