442523
  -OEChem-05112412492D

 44 47  0     1  0  0  0  0  0999 V2000
    6.9942   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353   -2.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -0.1223    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.2863   -1.2196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1154   -1.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5620   -0.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5046   -1.8336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3364   -0.9131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5952    0.0528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8586    1.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8389   -2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201   -2.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1164   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -3.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -2.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -3.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -0.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -1.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -2.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    1.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    1.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    2.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    3.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    3.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 21  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
  9 24  1  6  0  0  0
 10 16  1  6  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAeJEAAAwAAAABIAWAHgAAAAAHgAAAAAADzzhgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABIAgAAHAAAEAACQAAGa2fOfgAAAAAAAAADQAAaAADQgAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,7S,8R,11R,12R,13S)-13-isopropyl-2,12-dimethyl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,7<I>S</I>,8<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.1<SUP>8,11</SUP>.0<SUP>4,12</SUP>]tridecan-9-one

> <PUBCHEM_IUPAC_NAME>
(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,7S,8R,11R,12R,13S)-13-isopropyl-2,12-dimethyl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYAHJFGVOCZDEI-UFFNCVEVSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
263.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
263.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@@H]1OC2=O)N(C4)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  6
4  14  5
5  20  5
6  21  5
7  22  5
8  23  5
9  24  6

$$$$