5462428
  -OEChem-04292400372D

 52 56  0     1  0  0  0  0  0999 V2000
    5.9131    0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6614   -3.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    1.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2896    1.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6662    0.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7896   -0.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6906   -0.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7818    2.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9690    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6403   -3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    3.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4564    0.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    0.6430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -0.1184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    1.9074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    2.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    3.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -0.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    4.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762   -3.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230   -1.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -4.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -3.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2473   -3.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -2.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  6  0  0  0
 12 17  1  6  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA0QAAABogWAFgBAAAAHgAUAAAADzzhmAYyxoLQBACIAiVSUACCCAAhIgAoiIEObIgMJjbEtZuGMChm9BnI6Ae82POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indoline]-2'-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxy-2'-spiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,4<I>S</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>)-6-ethyl-1&apos;,6&apos;-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.0<SUP>4,8</SUP>]undecane-2,3&apos;-indole]-2&apos;-one

> <PUBCHEM_IUPAC_NAME>
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indoline]-2'-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RIHQHYIWKHVLRH-XKTBTPLDSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
358.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C2CC3C4(CC(C2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  18  6
11  30  6
12  17  6
16  19  8
16  20  8
19  22  8
20  23  8
22  24  8
23  24  8
7  27  6
8  28  5
9  29  5

$$$$
