Mrv0541 02241221322D
13 14 0 0 0 0 999 V2000
-0.7145 -0.4125 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
0.0000 -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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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
2.1434 -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
1.8163 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -2.3784 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
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 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
1 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0059826
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC=C2C(CCCC2(C)C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
> <INCHI_KEY>
LTMQZVLXCLQPCT-UHFFFAOYSA-N
> <FORMULA>
C13H18
> <MOLECULAR_WEIGHT>
174.282
> <EXACT_MASS>
174.140850576
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
21.949619418407597
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene
> <ALOGPS_LOGP>
5.24
> <JCHEM_LOGP>
4.525987627666667
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
57.60509999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.85e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,1,6-trimethyl-3,4-dihydro-2H-naphthalene
> <JCHEM_VEBER_RULE>
1
$$$$