Mrv1652304272019072D
18 21 0 0 0 0 999 V2000
-4.1250 0.0000 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
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
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 -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
-1.6500 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
-3.3000 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
-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 -0.7144 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 13 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005894
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=CC=C3C=CC=C4C=CC(=C1C)C2=C34
> <INCHI_IDENTIFIER>
InChI=1S/C18H14/c1-11-10-15-7-6-13-4-3-5-14-8-9-16(12(11)2)18(15)17(13)14/h3-10H,1-2H3
> <INCHI_KEY>
UOUUKBKHBOFSJV-UHFFFAOYSA-N
> <FORMULA>
C18H14
> <MOLECULAR_WEIGHT>
230.31
> <EXACT_MASS>
230.109550451
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
27.257206805430044
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,2-dimethylpyrene
> <ALOGPS_LOGP>
5.91
> <JCHEM_LOGP>
5.310770259333333
> <ALOGPS_LOGS>
-7.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
76.80499999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.55e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethylpyrene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005894
> <GENERIC_NAME>
1,2-Dimethylpyrene
$$$$