Structure #1
  Mrv0541 02241206562D          

 14 16  0  0  0  0            999 V2000
    2.8061    1.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -0.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000877

> <DATABASE_NAME>
M2MDB

> <SMILES>
O=N(=O)C1=CC=CC2=C1C=CC1OC21

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H

> <INCHI_KEY>
GSAMVXYBVGOJMK-UHFFFAOYSA-N

> <FORMULA>
C10H7NO3

> <MOLECULAR_WEIGHT>
189.1675

> <EXACT_MASS>
189.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54898775475008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-1aH,7aH-naphtho[1,2-b]oxirene

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.0981589130000007

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267018683765622

> <JCHEM_POLAR_SURFACE_AREA>
58.35

> <JCHEM_REFRACTIVITY>
51.19440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitronaphthalene-5,6-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
