Mrv1572004191602202D          

 22 25  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008330

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC(=C2C=CC3=CC=CC4=C3C2=C1C=C4)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H

> <INCHI_KEY>
KTNUVDBUEAQUON-UHFFFAOYSA-N

> <FORMULA>
C16H8N2O4

> <MOLECULAR_WEIGHT>
292.25

> <EXACT_MASS>
292.048406746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.749447393903043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dinitropyrene

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.1638958593333335

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
81.37199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dinitropyrene

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Dinitropyrene

> <CAS>
75321-20-9

$$$$