53465639
  -OEChem-04232409172D

 58 62  0     1  0  0  0  0  0999 V2000
    5.5334    0.0747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994   -0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -0.7913    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0334    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735    0.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4324   -0.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9102    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7746    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2068    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534   -1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4824   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5334   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5334   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9535    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6524   -1.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5233    1.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797    0.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2118    0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0592   -1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367   -1.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0573   -0.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7735   -1.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160   -1.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -3.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    2.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    2.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    2.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255    1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -3.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -0.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434   -3.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -3.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -1.6574    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 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  1  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAA8YIAABYAAAAABwAAAHAQAQAAADSjBWgQ8gZMIEAKgAjBnRHDK0DAxAiAI2DA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAAAAAAAAACAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonyl-3-pyridyl)phenyl]methyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5S)-6-[[4-[2-(1-pyrrolidinylsulfonyl)-3-pyridinyl]phenyl]methyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>S</I>)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_NAME>
(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5S)-6-[[4-(2-pyrrolidin-1-ylsulfonylpyridin-3-yl)phenyl]methyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5S)-6-[4-(2-pyrrolidinosulfonyl-3-pyridyl)benzyl]-6-azabicyclo[3.2.1]octane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O2S/c27-29(28,26-13-1-2-14-26)23-22(7-4-12-24-23)20-10-8-18(9-11-20)16-25-17-19-5-3-6-21(25)15-19/h4,7-12,19,21H,1-3,5-6,13-17H2/t19-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GFQJVNQTBSGUHM-CTNGQTDRSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
411.19804835

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)S(=O)(=O)C2=C(C=CC=N2)C3=CC=C(C=C3)CN4CC5CCCC4C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)S(=O)(=O)C2=C(C=CC=N2)C3=CC=C(C=C3)CN4C[C@@H]5CCC[C@H]4C5

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.19804835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
15  17  8
16  22  8
17  23  8
22  24  8
23  24  8
25  26  8
25  27  8
27  28  8
28  29  8
6  26  8
6  29  8
7  30  6
8  31  5

$$$$