55652
  -OEChem-04262414022D

 58 61  0     1  0  0  0  0  0999 V2000
    4.0000    3.8224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -1.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000   -1.3737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9067   -3.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -1.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -1.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    0.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    0.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    0.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    0.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400    0.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508    0.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554   -0.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   -1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -2.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -3.6549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437   -2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554   -0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -3.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992   -4.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243   -4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 28  1  0  0  0  0
  7  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4 21  2  0  0  0  0
  8  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 10  6  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAABAAAAHgIAAAAADG7hmCYyAIMABACIAiFSEAACAAAgBQAIikEIAogIYDKBlxGWIAAmhgCIiAe42KOOBAAAIAAAAAQYgADEAAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dichlorophenyl)-<I>N</I>-methyl-<I>N</I>-[(5<I>R</I>,7<I>S</I>,8<I>S</I>)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidino-1-oxaspiro[4.5]decan-8-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYKCGQQJNVPOLU-ONTIZHBOSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
424.1684336

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.1684336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  3  6
8  5  6
10  6  5

$$$$