Mrv1572004191602202D          

 19 22  0  0  0  0            999 V2000
    3.1625    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    3.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    4.5863    0.0000 O   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  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008326

> <DATABASE_NAME>
chemdb

> <SMILES>
O=N(=O)C1=CC=C2C3=CC=CC=C3C3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

> <INCHI_KEY>
PIHGQKMEAMSUNA-UHFFFAOYSA-N

> <FORMULA>
C16H9NO2

> <MOLECULAR_WEIGHT>
247.253

> <EXACT_MASS>
247.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.726976874769267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nitrofluoranthene

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.22391167

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
74.04729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrofluoranthene

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Nitrofluoranthene

> <CAS>
892-21-7

$$$$