Mrv1652304272019092D
20 24 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
-3.7735 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -1.7425 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
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
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -1.3300 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 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
-1.6500 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
-3.0590 -0.0925 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
-2.3445 -0.5050 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 18 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005914
> <DATABASE_NAME>
CDB
> <SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=CC4=CC=CC=C4C2=C13
> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H
> <INCHI_KEY>
OQDXASJSCOTNQS-UHFFFAOYSA-N
> <FORMULA>
C20H12
> <MOLECULAR_WEIGHT>
252.3093
> <EXACT_MASS>
252.093900384
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
29.301876963285952
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
> <ALOGPS_LOGP>
6.23
> <JCHEM_LOGP>
5.273404237333333
> <ALOGPS_LOGS>
-7.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
83.1728
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.74e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005914
> <GENERIC_NAME>
Benzofluoranthene
$$$$