Mrv1652304272019322D
18 22 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 -0.7145 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 2.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 1.3054 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
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 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>
CDB006123
> <DATABASE_NAME>
CDB
> <SMILES>
C1CC2=CC=C3C4=CC=CC=C4C4=CC=C1C2=C34
> <INCHI_IDENTIFIER>
InChI=1S/C18H12/c1-2-4-14-13(3-1)15-9-7-11-5-6-12-8-10-16(14)18(15)17(11)12/h1-4,7-10H,5-6H2
> <INCHI_KEY>
QRDOCTINYSJFSJ-UHFFFAOYSA-N
> <FORMULA>
C18H12
> <MOLECULAR_WEIGHT>
228.294
> <EXACT_MASS>
228.093900386
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
26.829931694559406
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentacyclo[9.5.2.0^{2,7}.0^{8,17}.0^{14,18}]octadeca-1(16),2,4,6,8,10,14,17-octaene
> <ALOGPS_LOGP>
5.49
> <JCHEM_LOGP>
4.847044356666666
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
75.0028
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.12e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[9.5.2.0^{2,7}.0^{8,17}.0^{14,18}]octadeca-1(16),2,4,6,8,10,14,17-octaene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006123
> <GENERIC_NAME>
acefluoranthene
$$$$