Mrv1652304272019132D
10 11 0 0 0 0 999 V2000
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005949
> <DATABASE_NAME>
CDB
> <SMILES>
C1CCC2=CC=CC=C2C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
> <INCHI_KEY>
CXWXQJXEFPUFDZ-UHFFFAOYSA-N
> <FORMULA>
C10H12
> <MOLECULAR_WEIGHT>
132.206
> <EXACT_MASS>
132.093900386
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
16.032306224573407
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3,4-tetrahydronaphthalene
> <ALOGPS_LOGP>
3.79
> <JCHEM_LOGP>
3.4255000219999996
> <ALOGPS_LOGS>
-3.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
43.5402
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.46e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetralin
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005949
> <GENERIC_NAME>
1,2,3,4-Tetrahydronaphthalene
$$$$