2930528
  -OEChem-05102422362D

 48 51  0     1  0  0  0  0  0999 V2000
    5.2619   -4.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -4.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.4763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5298   -1.4763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3958   -2.9763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5836   -2.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    3.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    4.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    3.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -3.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -0.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -3.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -3.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -3.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -2.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    0.3690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -1.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    0.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302    4.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    4.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    5.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3465    4.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241    5.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    4.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 41  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2930528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAECxQAAAHgAQCAAADSzBmAYyzoLABgCIAiTSSACCCAAlIgAIiIGObMgOJzbEtbuGe2jl8BHY6YeY2fOeiAACAAAKAAAQAAQAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2-methoxycarbonylphenoxy)-oxomethyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(2-methoxycarbonylphenoxy)carbonyl-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-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(2-methoxycarbonylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(2-carbomethoxyphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19NO6/c1-28-22(27)15-5-2-3-8-18(15)29-21(26)12-9-10-17-16(11-12)13-6-4-7-14(13)19(23-17)20(24)25/h2-6,8-11,13-14,19,23H,7H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RYNSFZVUENDLBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
393.12123733

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1OC(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1OC(=O)C2=CC3=C(C=C2)NC(C4C3C=CC4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.12123733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  3
12  15  8
12  17  8
15  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
8  11  3
9  13  3

$$$$