57345673
  -OEChem-05092421002D

 60 64  0     1  0  0  0  0  0999 V2000
   11.9646    0.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646   -0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646    0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -0.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0983   -1.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7564    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646   -3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4646   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4646   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9646    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096   -0.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986   -1.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    0.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564    0.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -1.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -3.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746   -3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -3.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    2.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746   -3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5846   -1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    0.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    3.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9646   -0.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5846    0.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9646    0.6351    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 30  1  0  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
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  6 52  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
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  8 31  1  6  0  0  0
  9 11  1  0  0  0  0
  9 32  1  6  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
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 15 42  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  1  0  0  0  0
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 20 24  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57345673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAeIAAAA8YIAAAAAAAGABQAAAHgQQSAAADxzhmAaywINAAgKAAiRCQHCCAAAgAgAIiAAIbIgINiKAkZGEcABm0AGI2AeQwOAPgAAAQAAQAAAAAACAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(1R,5S)-6-ethyl-3-[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-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-[(1-hydroxy-2,3-dihydro-1<I>H</I>-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24?

> <PUBCHEM_IUPAC_INCHIKEY>
BRMAAOWSKNFCJL-KHJVPWDZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
426.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2C1CN(C2)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)NS(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1([C@H]2[C@@H]1CN(C2)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)NS(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  17  8
13  18  8
16  14  3
17  21  8
18  22  8
19  2  3
21  25  8
22  25  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
8  31  6
9  32  6

$$$$