78076
  -OEChem-02210610052D

 24 24  0     0  0  0  0  0  0999 V2000
    7.1962   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 24  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
78076

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4c8AAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIFACBCAwAyDIAmABC0ILSJQKJAIIAWwACJQAAAYgoJgjKbJGVwDpmiHGE2cgB1KDIvMeAAACOAAIAQAABAAAABACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-acetamido-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-acetamido-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_NAME>
5-acetamido-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-acetamido-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-acetamido-2-nitro-benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)/f/h10,13H

> <PUBCHEM_CACTVS_XLOGP>
0.736

> <PUBCHEM_OPENEYE_MF>
C9H8N2O5

> <PUBCHEM_OPENEYE_MW>
224.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
109.54

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
655125

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
004368836

> <PUBCHEM_SUBSTANCE_SYNONYM>
4368-83-6
5-Acetamido-2-nitrobenzoic acid
5-Acetylamino-2-nitrobenzoic acid
Benzoic acid, 5-(acetylamino)-2-nitro-
EINECS 224-461-4

> <PUBCHEM_GENERIC_REGISTRY_NAME>
4368-83-6

> <PUBCHEM_XREF_EXT_ID>
004368836

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=004368836

> <PUBCHEM_CID_ASSOCIATIONS>
78076  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  5  8
3  6  8
4  5  8
4  7  8
6  7  8

$$$$