Mrv1572004191602202D          

 21 24  0  0  0  0            999 V2000
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    4.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  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 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  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
M  END
> <DATABASE_ID>
CHEM008328

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=C2C=CC3=CC=CC=C3C2=CC2=CC=CC=C12

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

> <INCHI_KEY>
KOPVBVBUIYTJBG-UHFFFAOYSA-N

> <FORMULA>
C18H11NO2

> <MOLECULAR_WEIGHT>
273.291

> <EXACT_MASS>
273.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.906880667930285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitrotetraphene

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
4.881660275333333

> <ALOGPS_LOGS>
-6.48

> <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>
9.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-nitrotetraphene

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Nitrobenz(a)anthracene

> <CAS>
20268-51-3

> <SYNONYMS>
7-Nitrobenz[<i>a</i>]anthracene

$$$$