10070278
  -OEChem-05052422582D

 62 66  0     1  0  0  0  0  0999 V2000
    6.5824   -1.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    4.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    2.3076    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0349   -0.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    1.5257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0718    0.5508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8221    0.1300    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    1.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8244   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    3.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115    4.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -2.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034   -4.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521    1.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    2.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    0.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    1.8900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    2.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    2.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119    3.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    2.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    2.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    2.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    3.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -2.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -1.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235   -2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -2.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011    3.8242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    4.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0251   -3.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
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  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10070278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEABYAAAFix8AAAHgAQAAAADyjhngYyyPPJlACoAyTyTACCgCAhAiAImSE4ZJgJIPrA1ZGGIAhm0AHKyAe42fKPgAAAAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxyethyl (1<I>S</I>,17<I>R</I>)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxyethyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid 2-methoxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N2O4/c1-28-10-8-17-13-16-14-24(23(27)30-12-11-29-2)21-19(7-9-26(15-16)22(17)24)18-5-3-4-6-20(18)25-21/h3-6,16-17,22,25H,7-15H2,1-2H3/t16?,17-,22?,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLFXZBDPKBSIPG-XOTQYVTCSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
412.23620751

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC[C@H]1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OCCOC

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.23620751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  16  5
14  18  8
18  20  8
20  22  8
20  23  8
22  24  8
23  26  8
24  27  8
26  27  8
7  5  3
6  14  8
6  22  8
8  17  6
9  12  3

$$$$