2914772
  -OEChem-05112423152D

 29 31  0     1  0  0  0  0  0999 V2000
    3.5080    2.8068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.8205    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.2246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298    0.7754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -0.7246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -0.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    3.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2914772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgIQCAAADSrBmCQwyILAAgCIAiTSSACCAAAhBwAIiIGIZogKIDLBk7GEYAhkkADYyAeYyPCOhAAAAAKDAAAIAAAABQYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,9-dichloro-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,9-bis(chloranyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CBCFDRNSQSSDPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
283.0166840

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2C1C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2C1C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.0166840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  13  8
10  15  8
13  16  8
15  17  8
16  18  8
17  18  8
6  9  3
7  11  3
8  14  3

$$$$