Mrv1652304272019102D
22 26 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
-2.8875 3.5724 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
-2.0625 3.5724 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
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 2.8579 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
-1.6500 2.8579 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
-0.8250 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
-2.8875 2.1434 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
-2.0625 2.1434 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
-1.6500 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
1 2 2 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 19 2 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005927
> <DATABASE_NAME>
CDB
> <SMILES>
C1=CC=C2C=C3C4=CC=CC=C4C4=CC=CC=C4C3=CC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H
> <INCHI_KEY>
RAASUWZPTOJQAY-UHFFFAOYSA-N
> <FORMULA>
C22H14
> <MOLECULAR_WEIGHT>
278.354
> <EXACT_MASS>
278.109550451
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
32.69848872846849
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
> <ALOGPS_LOGP>
6.93
> <JCHEM_LOGP>
5.931152842666667
> <ALOGPS_LOGS>
-8.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
91.85879999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.87e-07 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005927
> <GENERIC_NAME>
dibenz[a,c]anthracene
$$$$