Mrv1652304272019082D
21 24 0 0 0 0 999 V2000
-5.7750 1.4290 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
-5.3625 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
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
-0.4125 -0.7144 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
-0.8250 1.4290 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
-1.6500 1.4290 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
-2.0625 -0.7144 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
-4.5375 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 0.0000 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 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
-2.0625 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 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
6 16 2 0 0 0 0
7 18 2 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 20 2 0 0 0 0
14 15 2 0 0 0 0
14 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 21 2 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005910
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=C(C)C2=CC=C3C4=CC=CC=C4C=CC3=C2C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H18/c1-3-15-8-10-19-17(14(15)2)12-13-20-18-7-5-4-6-16(18)9-11-21(19)20/h4-13H,3H2,1-2H3
> <INCHI_KEY>
GYDNZXVOALVYRW-UHFFFAOYSA-N
> <FORMULA>
C21H18
> <MOLECULAR_WEIGHT>
270.375
> <EXACT_MASS>
270.14085058
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
33.00941303540293
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethyl-1-methylchrysene
> <ALOGPS_LOGP>
6.81
> <JCHEM_LOGP>
6.413087529666667
> <ALOGPS_LOGS>
-8.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
90.09199999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.47e-07 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1-methylchrysene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005910
> <GENERIC_NAME>
Ethylmethylchrysene
$$$$