Mrv1572004251604312D          

 32 36  0  0  0  0            999 V2000
    4.5908    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    3.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    2.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  ISO  8  21   2  22   2  23   2  24   2  25   2  26   2  27   2  28   2
M  ISO  4  29   2  30   2  31   2  32   2
M  END
> <DATABASE_ID>
CHEM007908

> <DATABASE_NAME>
chemdb

> <SMILES>
[2H]C1=C([2H])C([2H])=C2C(=C1[2H])C([2H])=C1C([2H])=C([2H])C3=C4C(C([2H])=C([2H])C2=C14)=C([2H])C([2H])=C3[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D

> <INCHI_KEY>
FMMWHPNWAFZXNH-AQZSQYOVSA-N

> <FORMULA>
C20H12

> <MOLECULAR_WEIGHT>
264.389

> <EXACT_MASS>
264.169221337

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.092959897745267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(²H₁₂)pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(²H₁₂)pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzo (a) pyrene-d12

> <CAS>
63466-71-7

$$$$