652912
  -OEChem-05102402342D

 33 35  0     1  0  0  0  0  0999 V2000
    3.5298   -2.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    0.7722    0.0000 O   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
    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
    5.2619    0.7754    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
    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
    7.9038    1.2622    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
    3.8393    2.6206    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
    6.7180    2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076    0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    1.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    1.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  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 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
652912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAECxAAAAHgAQCAAADSzBmAYyzoLABgCIAiTSSACCCAAhIAAIiIGPTIgOJjLEsbuFcChk0BHY6AeYyPCOgAABAAACEAAAAAIAAAQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO3/c1-18-11-7-3-6-9-8-4-2-5-10(8)13(14(16)17)15-12(9)11/h2-4,6-8,10,13,15H,5H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JIYQEGVUIRJANB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
245.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
245.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1NC(C3C2C=CC3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1NC(C3C2C=CC3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.10519334

> <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>
11  15  8
14  16  8
15  17  8
16  17  8
5  8  3
6  10  3
7  13  3
9  11  8
9  14  8

$$$$