5673
  -OEChem-05132400372D

 52 56  0     1  0  0  0  0  0999 V2000
    6.3474    1.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -1.2354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4814   -0.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.2715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7493   -0.7285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8911    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -2.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    1.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -3.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -3.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956   -2.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    1.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240    2.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    3.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIEAAAAAAFix8AAAHgAAAAAADijhngYyyPMMFACoAyTyTACCgCAhAiAImCC4ZNgKZOLAsbGXMAhggADY6YcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.0<SUP>2,7</SUP>.0<SUP>8,18</SUP>.0<SUP>15,19</SUP>]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DDNCQMVWWZOMLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
350.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
34.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  17  8
17  18  8
17  21  8
18  22  8
21  23  8
22  24  8
23  24  8
4  18  8
4  8  8
5  11  3
6  8  3
8  13  8

$$$$