Mrv1652304272018522D
16 17 0 0 0 0 999 V2000
-2.0625 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -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
-0.8250 -2.8579 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
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 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
-2.0625 -2.1434 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
-2.0625 -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
-1.6500 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 15 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005752
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C(C)C1=CC=CC=C1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H18/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16/h3-14H,1-2H3
> <INCHI_KEY>
NGCFVIRRWORSML-UHFFFAOYSA-N
> <FORMULA>
C16H18
> <MOLECULAR_WEIGHT>
210.32
> <EXACT_MASS>
210.14085058
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
25.505302346875318
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3-phenylbutan-2-yl)benzene
> <ALOGPS_LOGP>
5.35
> <JCHEM_LOGP>
5.083646700666667
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
69.49340000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.60e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-phenylbutan-2-yl)benzene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005752
> <GENERIC_NAME>
Ditolylethane
$$$$