Mrv1652304272019092D
22 26 0 0 0 0 999 V2000
-2.9949 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 -1.8506 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 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.0278 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
-3.7094 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -1.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -0.6131 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
-2.8695 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 -0.2775 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 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 15 2 0 0 0 0
7 16 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005920
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=C3C(=CC=C2)C2=C(C3=C1C)C1=CC=CC=C1C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C22H16/c1-13-12-16-7-5-9-18-19-11-10-15-6-3-4-8-17(15)22(19)20(14(13)2)21(16)18/h3-12H,1-2H3
> <INCHI_KEY>
WVHMWRCJHGLULA-UHFFFAOYSA-N
> <FORMULA>
C22H16
> <MOLECULAR_WEIGHT>
280.37
> <EXACT_MASS>
280.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
33.45816643773093
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
18,19-dimethylpentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
> <ALOGPS_LOGP>
6.89
> <JCHEM_LOGP>
6.300247015999999
> <ALOGPS_LOGS>
-8.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
93.25519999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.98e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
18,19-dimethylpentacyclo[10.7.1.0^{2,11}.0^{3,8}.0^{16,20}]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005920
> <GENERIC_NAME>
1,2-Dimethylbenzo[j]fluoranthene
$$$$