21598350
  -OEChem-04262408162D

 55 59  0     1  0  0  0  0  0999 V2000
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    2.5282   -1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    1.7815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5625   -1.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5995    0.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3498   -0.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8125    1.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3521   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0238    2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5647   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032    1.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -1.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535    0.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    1.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    2.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0099   -1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    2.0149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662    2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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  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  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  1  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  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  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 22  1  0  0  0  0
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 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21598350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEABYAAAFix8AAAHgAQAAAADyzBngYyzvPJlACoAyTyTACCiCAhIiAImSE+bJgMJvrE9ZuEMChm0BHI6Ae42fOPgEABAAACAAAQgAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,15<I>S</I>,17<I>R</I>,18<I>R</I>)-17-ethyl-7-methoxy-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(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,15S,17R,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MMAYTCMMKJYIAM-VQXITPLLSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
368.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)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>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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
5  13  8
5  21  8
6  28  5
7  16  5
8  29  6
9  15  6

$$$$