3112185
  -OEChem-04232423432D

 31 33  0     1  0  0  0  0  0999 V2000
    5.2619   -2.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    3.5963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4060    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    3.0930    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.9763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298    0.0237    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -1.4763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    1.8801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
3112185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgAUCAAADSjBmAQwyILQQgCJAiTSSwCCAAAhAgAoiIGIZIoKIDLAkbGEYAhkkADYyAeYyPCOgACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-nitro-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O4/c16-13(17)12-9-3-1-2-8(9)10-6-7(15(18)19)4-5-11(10)14-12/h1-2,4-6,8-9,12,14H,3H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
FVGRNYLHBYNHAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
260.07970687

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.07970687

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
11  13  8
11  16  8
13  17  8
16  18  8
17  19  8
18  19  8
7  10  3
8  12  3
9  15  3

$$$$