Mrv1652304272019062D
17 19 0 0 0 0 999 V2000
-1.6500 4.2868 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
-2.0625 3.5724 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 -0.7144 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
-0.8250 2.8579 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
-0.4125 2.1434 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
-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
-1.6500 2.8579 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
-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 3 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 12 1 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005888
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CC=C2C(C=CC3=C(C)C=CC=C23)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H16/c1-3-13-7-9-16-14(11-13)8-10-15-12(2)5-4-6-17(15)16/h4-11H,3H2,1-2H3
> <INCHI_KEY>
INGCIQRHSCNGPB-UHFFFAOYSA-N
> <FORMULA>
C17H16
> <MOLECULAR_WEIGHT>
220.315
> <EXACT_MASS>
220.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
26.946693185901417
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-ethyl-1-methylphenanthrene
> <ALOGPS_LOGP>
5.97
> <JCHEM_LOGP>
5.423610773
> <ALOGPS_LOGS>
-7.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
73.6418
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-1-methylphenanthrene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005888
> <GENERIC_NAME>
Phenanthrene, 7-ethyl-1-methyl-
$$$$