56673522
  -OEChem-05052411162D

 55 58  0     1  0  0  0  0  0999 V2000
    9.4054   -3.4641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394   -3.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2714   -2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.3660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0388    1.3660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9054    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845   -0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508   -0.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    1.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9423    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8684    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5254   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7154   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2154   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  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 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56673522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAAABQAAAHAQQQAAADwjBGASywINAAAKAAiRCQHCCAAAgAgAIiAAIZIgIICKAkZGEIABgkACIyAcQgMAPgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(1<I>R</I>,5<I>S</I>)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(1R,5S)-6-methyl-3-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O2S/c1-22(18-11-6-12-19(14-18)23-27(2,25)26)20-15-24(16-21(20)22)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,20-21,23H,7,10,13,15-16H2,1-2H3/t20-,21+,22?

> <PUBCHEM_IUPAC_INCHIKEY>
INWIOXGUKUPWQZ-CBQGHPETSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
384.18714931

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C1CN(C2)CCCC3=CC=CC=C3)C4=CC(=CC=C4)NS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]2[C@@H]1CN(C2)CCCC3=CC=CC=C3)C4=CC(=CC=C4)NS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.18714931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  14  8
12  15  8
14  17  8
15  18  8
17  20  8
18  20  8
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
6  28  5
7  29  5

$$$$