Mrv1652304272019052D
16 19 0 0 0 0 999 V2000
-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
-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
-1.0799 1.1994 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 10 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 11 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005873
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC=C2CC3=CC=CC4=CC=C1C2=C34
> <INCHI_IDENTIFIER>
InChI=1S/C16H12/c1-10-5-6-13-9-12-4-2-3-11-7-8-14(10)16(13)15(11)12/h2-8H,9H2,1H3
> <INCHI_KEY>
BXCZPBRYAKLJTN-UHFFFAOYSA-N
> <FORMULA>
C16H12
> <MOLECULAR_WEIGHT>
204.272
> <EXACT_MASS>
204.093900386
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
23.959700437132895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyltetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5,7,9,11,13-heptaene
> <ALOGPS_LOGP>
5.07
> <JCHEM_LOGP>
4.584168929666667
> <ALOGPS_LOGS>
-6.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.022516361572734
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
67.67880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.86e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyltetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5,7,9,11,13-heptaene
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005873
> <GENERIC_NAME>
Methyl-4H-cyclopenta[d e f] phenanthrene
$$$$