Mrv1652304272019082D
21 24 0 0 0 0 999 V2000
-2.8875 -0.7145 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
-2.0625 -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
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 0.7145 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
-4.1250 1.4290 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
-2.8875 2.1434 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
-3.3000 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
-1.6500 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 0.7145 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
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 13 1 0 0 0 0
8 16 2 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005911
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=C2C(C=CC3=C(C)C4=CC=CC=C4C(C)=C23)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H18/c1-13-7-6-8-16-11-12-19-14(2)17-9-4-5-10-18(17)15(3)21(19)20(13)16/h4-12H,1-3H3
> <INCHI_KEY>
JBEPSPRTDUVLGZ-UHFFFAOYSA-N
> <FORMULA>
C21H18
> <MOLECULAR_WEIGHT>
270.375
> <EXACT_MASS>
270.14085058
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
32.32013088062742
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,7,12-trimethyltetraphene
> <ALOGPS_LOGP>
6.56
> <JCHEM_LOGP>
6.4819402539999995
> <ALOGPS_LOGS>
-8.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
90.53219999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,7,12-trimethyltetraphene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005911
> <GENERIC_NAME>
1,7,12-trimethylbenzo[a]anthracene
$$$$