6849
 OpenBabel05082101102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.7673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6849

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAAEAAAADAiBGAAwwMAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_CAS_NAME>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_NAME>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-nitronaphthalene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <PUBCHEM_IUPAC_INCHIKEY>
RJKGJBPXVHTNJL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
173.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
45.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.047678

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  8
4  5  8
4  6  8
4  8  8
5  7  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$
