5359966
  -OEChem-05132422522D

 49 53  0     1  0  0  0  0  0999 V2000
    2.5381   -1.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    0.2309    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -1.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    0.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8652   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -0.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559   -1.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -0.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    0.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    0.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    1.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971    2.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -3.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -3.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    3.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864    3.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    2.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667    1.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 49  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  1  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5359966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAGAAAAAAAAAA8YMEAAAAWAADxAAAAHgAACAAADyzBmAQwBoMAAgCAAiBCAAACAAAgIAAIiAAOCIgIJiKCkROEcAAkwBGImAeQwPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>R</I>,10<I>R</I>)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_NAME>
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27NO/c22-16-7-6-15-11-19-17-3-1-2-8-20(17,18(15)12-16)9-10-21(19)13-14-4-5-14/h6-7,12,14,17,19,22H,1-5,8-11,13H2/t17-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLBUEDSBXVNAPB-DFQSSKMNSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
297.209264485

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27NO

> <PUBCHEM_MOLECULAR_WEIGHT>
297.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CC5

> <PUBCHEM_CACTVS_TPSA>
23.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.209264485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  16  8
10  19  8
16  20  8
19  21  8
20  22  8
21  22  8
3  7  5
4  23  5
5  24  5

$$$$