Mrv1572004251604442D          

 32 35  0  0  0  0            999 V2000
   -0.0957   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -1.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -3.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -3.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -4.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  ISO  8  22   2  23   2  24   2  25   2  26   2  27   2  28   2  29   2
M  ISO  3  30   2  31   2  32   2
M  END
> <DATABASE_ID>
CHEM008334

> <DATABASE_NAME>
chemdb

> <SMILES>
[2H]C1=C([2H])C([2H])=C2C(C([2H])=C([2H])C3=C2C([2H])=C(C2=C([2H])C([2H])=C([2H])C([2H])=C32)N(=O)=O)=C1[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D

> <INCHI_KEY>
UAWLTQJFZUYROA-LFFOKYCESA-N

> <FORMULA>
C18H11NO2

> <MOLECULAR_WEIGHT>
284.358

> <EXACT_MASS>
284.148022803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.927187987725606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-nitro(²H₁₁)chrysene

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
4.881660275333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
82.73329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-nitro(²H₁₁)chrysene

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Nitrochrysene-D11

> <CAS>
203805-92-9

$$$$