5702040
  -OEChem-05062422062D

 45 48  0     1  0  0  0  0  0999 V2000
    2.8680   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    1.0410    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -0.4499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    0.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1950   -0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    1.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.1053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    0.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -2.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957   -2.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    2.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  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 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  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
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5702040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAWAADxAAAAHgAAAAAADyzBmAYyBoMABACAAiBCAAACCAAgIAAIiAAOCIgMJiKEsRuEMCAkwBGIqAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,9<I>S</I>,10<I>R</I>)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_NAME>
(1S,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9S,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKXZASYAUGDDCJ-SZMVWBNQSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
271.193614421

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.193614421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  17  8
15  18  8
17  19  8
18  19  8
3  7  6
4  21  5
5  22  6
9  14  8
9  15  8

$$$$