7416
  -OEChem-01061015272D

 14 14  0     0  0  0  0  0  0999 V2000
    3.7321    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7416

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAACAiBEAAwwIAQQACBACRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
nitrobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
nitrobenzene

> <PUBCHEM_IUPAC_NAME>
nitrobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nitrobenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitrobenzene

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <PUBCHEM_NIST_INCHIKEY>
LQNUZADURLCDLV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
123.032028

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
123.1094

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

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

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.032028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
8144452

> <PUBCHEM_SUBSTANCE_VERSION>
19

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:27798

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHEBI:27798
nitrobenzene

> <PUBCHEM_XREF_EXT_ID>
CHEBI:27798

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27798

> <PUBCHEM_CID_ASSOCIATIONS>
7416  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$