Mrv1652304272019302D
22 25 0 0 0 0 999 V2000
-0.8250 -1.4290 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
-4.5375 -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 -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
-4.1250 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
-4.1250 -1.4290 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
-2.8875 -2.1434 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
-1.6500 -1.4290 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
-3.3000 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
-3.3000 -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
-2.8875 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006108
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C2C(C=CC=C2C2=CC=CC3=CC=CC(C)=C23)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H18/c1-15-7-3-9-17-11-5-13-19(21(15)17)20-14-6-12-18-10-4-8-16(2)22(18)20/h3-14H,1-2H3
> <INCHI_KEY>
SMWBLXLBHDDWCQ-UHFFFAOYSA-N
> <FORMULA>
C22H18
> <MOLECULAR_WEIGHT>
282.386
> <EXACT_MASS>
282.14085058
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
32.964949034376225
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8,8'-dimethyl-1,1'-binaphthalene
> <ALOGPS_LOGP>
6.92
> <JCHEM_LOGP>
6.62626747
> <ALOGPS_LOGS>
-8.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
94.17699999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.38e-07 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8,8'-dimethyl-1,1'-binaphthalene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006108
> <GENERIC_NAME>
1,1'-Binaphthalene, 8,8'-dimethyl-
$$$$