197060
  -OEChem-04252403482D

 49 53  0     1  0  0  0  0  0999 V2000
    2.5282   -1.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985    1.7090    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5625   -1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    0.9271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5995   -0.0478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3498   -0.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8125    1.2494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3521   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5815    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -0.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    1.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104   -0.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   -1.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4032    1.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -1.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535    0.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    1.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5207    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399    1.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    2.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4042    2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    1.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    0.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   -1.8957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    1.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662    2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7863    3.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -2.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEABYAAAFix8AAAHgAQAAAADSzBngYyxvPJlACgAyRiRACCiCAhIiAImSA+bJgMJuLE8ZuEMChk0BHI6Aew0PMOgEABAAACAAAQgAYAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,15<I>R</I>,17<I>S</I>,18<I>S</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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HSIBGVUMFOSJPD-CFDPKNGZSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
310.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC

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

> <PUBCHEM_CACTVS_TPSA>
28.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.204513457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
14  16  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  11  8
3  18  8
4  24  6
5  25  6
6  26  5
7  13  5

$$$$