3136927
  -OEChem-05102404522D

 29 31  0     1  0  0  0  0  0999 V2000
    5.2740    3.3446    0.0000 Br  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
    3.5298   -2.7246    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
    3.5298   -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
    2.0000   -0.2246    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
    4.3958   -2.2246    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
    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
    3.8393    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    0.4660    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
    5.2619   -3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3136927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgBQCAABrSjBmAQwyILAAgCIAiTSSACCAAAhAgQIiIGIZKgKIDLAkbGEYAhkkADYyheYyPCOgAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
REGZZMYIDMVSBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
293.00514

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.14

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

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

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.00514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  15  8
14  16  8
15  17  8
16  17  8
5  8  3
6  10  3
7  13  3
9  12  8
9  14  8

$$$$