24871221
  -OEChem-05062405142D

 52 57  0     1  0  0  0  0  0999 V2000
    7.2600   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801    2.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    0.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -1.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.1510    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6955   -1.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7760   -2.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0615   -0.2271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6955    1.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1309   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    1.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    0.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -3.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6908   -1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624   -3.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6871    1.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210    2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -0.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220    2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544    3.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0657    3.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  6  5  1  1  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  6  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  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
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 25 47  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>
24871221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAeIAAAAsQIEAAAAWIFiAAAAAHgAAAAAADwzBgAYDAAMABACIAiVSUACACAAgIAAICAEIAAiAABIAgQAEAAAOxQKIAAOcyPCPgAAAAAAAAAAAAAAAAAAAAQAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,8<I>R</I>,16<I>S</I>,17<I>R</I>)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0<SUP>1,16</SUP>.0<SUP>5,16</SUP>.0<SUP>8,17</SUP>.0<SUP>9,14</SUP>]henicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_NAME>
(1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9(14),11-trien-21-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,13,15H,4-5,7-12H2,1-2H3/t13-,15+,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUOYZZAHNWWUIR-GEOUXAIOSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
354.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(CC2=C(C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(CC2=C(C1)[C@@H]3CCN4CC=C[C@]56[C@]4([C@@H]3CC5)N2C(=O)C6)OC

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6  5  5
7  10  6
8  27  5
9  28  6

$$$$