16188788
  -OEChem-05132406072D

 49 54  0     1  0  0  0  0  0999 V2000
    5.1328   -2.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -0.3149    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7133   -1.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -0.9027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2186   -0.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9096    0.6362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9096    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5160    0.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8448    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5873   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3324   -0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994   -1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    2.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478   -1.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -3.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -4.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    4.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411   -4.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    4.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    4.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLFiQAwYAAAAAAWLEgB9AAAHgAAAAAADazBmAQwxsMABECIAqVSUACCCAAlIgAIiAGObMgOZjLE9buXOSjkxhHY6Yec2fOegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S,7S)-7-(2-benzofuranyl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,5<I>S</I>,7<I>S</I>)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.0<SUP>1,5</SUP>]undecan-2-one

> <PUBCHEM_IUPAC_NAME>
(1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S,7S)-7-(1-benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S,7S)-7-(benzofuran-2-yl)-3-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O2/c26-22-23-11-6-12-25(23)19(21-13-16-7-4-5-10-20(16)27-21)14-17(23)15-24(22)18-8-2-1-3-9-18/h1-5,7-10,13,17,19H,6,11-12,14-15H2/t17-,19-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JEEXQVRJRBVNDW-LTMIRXACSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
358.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC23C(CC(N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=CC=CC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@@]23[C@@H](C[C@H](N2C1)C4=CC5=CC=CC=C5O4)CN(C3=O)C6=CC=CC=C6

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
15  19  8
15  20  8
16  17  8
17  18  8
17  23  8
18  24  8
19  21  8
2  14  8
2  18  8
20  22  8
21  25  8
22  25  8
23  26  8
24  27  8
26  27  8
5  9  6
6  28  6
7  29  5

$$$$