57401866
  -OEChem-04162416342D

 59 62  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
    5.5000    2.5981    0.0000 O   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
    8.9054    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388    0.3660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0388    1.3660    0.0000 C   0  0  2  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
   10.4054    1.7320    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  3  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
    2.5000    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
    9.9054   -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
    3.5000    4.3301    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
    9.5130    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    1.9441    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
   10.4054    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0254    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054    2.3521    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
    4.6900    2.2690    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
    5.1900    3.1350    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
    2.1900    2.0611    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
    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
    1.3800    3.4641    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
    2.1900    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 30  1  1  0  0  0
  9 11  1  0  0  0  0
  9 31  1  1  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
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  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
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57401866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQSAAADxzhmAaywINAAgKAAiRCQHCCAAAgAgAIiAAIZIgKMCKAkZGEYABk0AGYyAeQwOAPgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-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-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(1R,5S)-6-ethyl-3-(2-oxidanyl-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(1R,5S)-6-ethyl-3-(2-hydroxy-3-phenyl-propyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O3S/c1-3-23(18-10-7-11-19(13-18)24-29(2,27)28)21-15-25(16-22(21)23)14-20(26)12-17-8-5-4-6-9-17/h4-11,13,20-22,24,26H,3,12,14-16H2,1-2H3/t20?,21-,22+,23?

> <PUBCHEM_IUPAC_INCHIKEY>
ZSRFWYCYTFVYTH-XXXUMOOBSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
414.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2C1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1([C@H]2[C@@H]1CN(C2)CC(CC3=CC=CC=C3)O)C4=CC(=CC=C4)NS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  16  8
13  17  8
16  19  8
17  20  8
19  22  8
18  2  3
20  22  8
23  24  8
23  25  8
24  27  8
25  28  8
27  29  8
28  29  8
8  30  5
9  31  5

$$$$