68117481
  -OEChem-05142404402D

 51 55  0     1  0  0  0  0  0999 V2000
    6.3474    2.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.6404    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4814   -0.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.8665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7493   -0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6153   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.9865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -2.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    2.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580    1.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183   -3.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 48  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  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  8  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  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 19  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 47  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68117481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIEAAAAAAFix8AAAHgAACAAADizhngYyxvMMFgCgAyRiRACCiCAhIiAImCA+bJgOduLEsZuUMChmwBnY+AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(15<I>S</I>,19<I>S</I>)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.0<SUP>2,7</SUP>.0<SUP>8,18</SUP>.0<SUP>15,19</SUP>]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(15S,19S)-15-ethyl-4-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaen-17-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O2/c1-3-21-8-4-9-22-10-7-17-16-6-5-15(25-2)11-18(16)23(14(12-21)13-24)19(17)20(21)22/h5-6,11-12,20,24H,3-4,7-10,13H2,1-2H3/t20-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYMCDLRCQDLOOW-RTWAWAEBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
338.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCCN3C1C4=C(CC3)C5=C(N4C(=C2)CO)C=C(C=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4C(=C2)CO)C=C(C=C5)OC

> <PUBCHEM_CACTVS_TPSA>
37.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  18  8
17  21  8
18  22  8
21  24  8
22  23  8
23  24  8
4  18  8
4  7  8
5  11  6
6  26  6
7  13  8

$$$$