Mrv1652304272019072D
19 22 0 0 0 0 999 V2000
-4.1250 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
-3.3000 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
0.4125 -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 -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
-1.6500 1.4290 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
-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 11 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 14 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 16 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>
CDB005899
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C(C)C2=CC=C3C=CC=C4C=CC(=C1C)C2=C34
> <INCHI_IDENTIFIER>
InChI=1S/C19H16/c1-11-12(2)16-9-7-14-5-4-6-15-8-10-17(13(11)3)19(16)18(14)15/h4-10H,1-3H3
> <INCHI_KEY>
BYYRPCUKZCBJLB-UHFFFAOYSA-N
> <FORMULA>
C19H16
> <MOLECULAR_WEIGHT>
244.337
> <EXACT_MASS>
244.125200515
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
29.290407221977723
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3-trimethylpyrene
> <ALOGPS_LOGP>
6.08
> <JCHEM_LOGP>
5.824191648666667
> <ALOGPS_LOGS>
-7.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
81.84619999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.22e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethylpyrene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005899
> <GENERIC_NAME>
1,2,3-Trimethylpyrene
$$$$