20834001
  -OEChem-04192408272D

 52 56  0     1  0  0  0  0  0999 V2000
    2.5381   -2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0986    2.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124   -0.5872    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -2.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.5781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8652   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -3.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7815   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8523   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -1.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -3.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -3.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559   -2.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488   -1.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -0.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -1.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -4.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -4.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0488    0.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    0.5343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    4.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    3.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 49  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  6 27  1  1  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 41  1  0  0  0  0
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 16 42  1  0  0  0  0
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 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20834001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAWAADxwAAAHgAACAAADyzhmAYwBoMABkCIAqhSgAACCAAkIAAIiAEOCMgMJjqGtRuGeSCmwBGIuYeYyPAPoAABAAAQAADQAAaAACQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12,14H2/t19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ANCZOEKEGCHEKY-KSEOMHKRSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
337.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
36.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
10  17  8
15  18  8
17  20  8
18  21  8
2  22  8
2  25  8
20  21  8
22  23  8
23  24  8
24  25  8
4  8  5
5  26  5
6  27  5

$$$$