10248465
  -OEChem-05032423552D

 55 59  0     1  0  0  0  0  0999 V2000
    6.5824   -2.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    2.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    1.1399    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0349   -2.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.3581    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0718   -0.6168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8221   -1.0377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    0.6804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8244   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4961    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -3.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7521   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -1.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    1.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -1.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -1.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    1.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    1.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119    2.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    1.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -2.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324    1.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -3.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -3.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -3.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643   -3.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4219    3.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
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  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
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 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
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 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10248465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEABYAAAFix8AAAHgAQAAAADyjhngYyyPPJlACoAyTyTACCgCAhAiAImSE4ZJgIIPrA1ZGEIAhm0AHIyAe42fKPgAAAAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (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 methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (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>
methyl (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>
methyl (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 methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DTJQBBHYRQYDEG-YHIIEBRDSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
368.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

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

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

> <PUBCHEM_CACTVS_TPSA>
54.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  17  8
17  19  8
19  21  8
19  22  8
21  23  8
22  25  8
23  26  8
25  26  8
6  4  3
5  13  8
5  21  8
7  16  6
8  11  3
9  15  5

$$$$