10220180
 Wcorina  10100417203D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 22 23  0     1  0  0  0  0  0999 V2000
   -2.5832   -2.9781   -0.6773 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0970    3.3018    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4235    2.6210   -0.3401 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5002    2.5875    1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    1.3934    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    2.2492    0.3866 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4322    0.0731    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    1.3952   -0.1466 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1761   -0.6885    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    2.0948    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -2.0697    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.7114   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.7716   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -2.0930   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -0.5219    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.2748    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.1983   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.8620    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -2.6016    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.1821   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -3.8513   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10220180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgIUAAAADCrBmCQwwILQQACJAiVSUwCCAAAhBwAoiAGAZogIYDLBk5GUIAhglADIyAcYiYCeBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-3-nitro-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-3-nitro-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-3-nitro-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-3-nitro-3,4-dihydro-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-3-nitro-3,4-dihydrocarbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7ClN2O3/c10-6-2-1-5-3-8(12(14)15)9(13)11-7(5)4-6/h1-2,4,8H,3H2,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
JXGOSNKBNBJAGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
226.01452

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
226.61648

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(=O)NC2=C1C=CC(=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(=O)NC2=C1C=CC(=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.01452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  15  8
14  15  8
8  6  3
9  10  8
9  12  8

$$$$