Mrv1652304272019072D
18 21 0 0 0 0 999 V2000
-3.0609 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -1.0660 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
-1.5457 2.6330 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
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
-0.8783 2.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -0.2410 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
-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
-1.7182 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005892
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=C2C3=CC=CC=C3C3=CC=CC(C=C1)=C23
> <INCHI_IDENTIFIER>
InChI=1S/C18H14/c1-2-12-10-11-13-6-5-9-16-14-7-3-4-8-15(14)17(12)18(13)16/h3-11H,2H2,1H3
> <INCHI_KEY>
AQRHMUGYCXWAKT-UHFFFAOYSA-N
> <FORMULA>
C18H14
> <MOLECULAR_WEIGHT>
230.31
> <EXACT_MASS>
230.109550451
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
27.22921867971377
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-ethylfluoranthene
> <ALOGPS_LOGP>
5.95
> <JCHEM_LOGP>
5.241917535
> <ALOGPS_LOGS>
-7.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
76.3648
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-ethylfluoranthene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005892
> <GENERIC_NAME>
1-Ethylfluoranthene
$$$$