3453217
  -OEChem-05102420572D

 32 34  0     1  0  0  0  0  0999 V2000
    5.2740    3.3446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    0.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    3.3068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6479    1.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    2.3068    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.7246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298    0.2754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -1.2246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -1.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -1.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    2.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3453217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAEAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgIUCAAADS7BmCQwzoLQQgCJAiTSSwCCAAAhJQAoiIGPTooKJjLT0/OEcAhk0BHY2Ae4yPCOgEBBIQQCEBAAgIJCCAQgIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-chloro-6-hydroxy-9-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-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-chloranyl-9-nitro-6-oxidanyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-chloro-6-hydroxy-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WGUAPOVFDKLQGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
310.0356491

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
310.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2C1C(NC3=C2C(=C(C=C3O)Cl)[N+](=O)[O-])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.0356491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  3
11  18  3
13  15  8
13  17  8
15  19  8
17  20  8
19  21  8
20  21  8
9  12  3

$$$$