172964
  -OEChem-05142415122D

 56 61  0     1  0  0  0  0  0999 V2000
    2.2314    0.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -0.9511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -0.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.4755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5133   -1.9022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.9511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -1.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -0.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -2.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196   -0.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2115   -0.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -4.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  1  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  1  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  1  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172964

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAGAAAASAAAAA8YMEAAAAWAEjxAAAAHgAAAAAADzzhmAYyBoMABACIAqBSAAICCAAgIAAIiAFOiIgNJjKEsR+GOCKkwBGKqAe4/f/foAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>R</I>,5<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4<I>a</I>,5,6,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_NAME>
(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMPUQJQXECRLKY-MNABOLNXSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
367.21474379

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC(=O)C2C34C1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1CC(=O)[C@H]2[C@@]34[C@@H]1C(CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6

> <PUBCHEM_CACTVS_TPSA>
38.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.21474379

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  8
11  18  8
15  23  8
18  24  8
23  26  8
24  26  8
5  10  5
6  28  5
7  12  3
8  20  5
9  31  5

$$$$