Mrv1652304272019082D
19 22 0 0 0 0 999 V2000
-4.5375 2.1434 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 0.0000 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
0.4125 -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
-3.3000 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
-0.8250 -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
-0.8250 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
-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
-2.0625 -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
-0.8250 0.0000 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 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005902
> <DATABASE_NAME>
CDB
> <SMILES>
CCCC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34
> <INCHI_IDENTIFIER>
InChI=1S/C19H16/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,2,4H2,1H3
> <INCHI_KEY>
HIOZPFGGCXEPAP-UHFFFAOYSA-N
> <FORMULA>
C19H16
> <MOLECULAR_WEIGHT>
244.337
> <EXACT_MASS>
244.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
29.186549860032336
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-propylpyrene
> <ALOGPS_LOGP>
6.53
> <JCHEM_LOGP>
5.6864862
> <ALOGPS_LOGS>
-8.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
80.96579999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-propylpyrene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005902
> <GENERIC_NAME>
1-Propylpyrene
$$$$