53465409
  -OEChem-05102421162D

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    8.9282    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5252   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
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  8 32  1  0  0  0  0
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 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 39  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
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 21 47  1  0  0  0  0
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 23 51  1  0  0  0  0
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 23 53  1  0  0  0  0
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 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53465409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHAQAQAAADCjBWAQyAYMAAAKAAiBCAHDCABAgAAAIiBgIBIgIICKAkRGEIAhggACIiAcQgMAOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopropyl-N-methyl-2-[4-(1-piperidylmethyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-2-[4-(1-piperidinylmethyl)phenyl]-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-<I>N</I>-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-N-propan-2-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-N-propan-2-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isopropyl-N-methyl-2-[4-(piperidinomethyl)phenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O2S/c1-18(2)23(3)27(25,26)22-10-6-5-9-21(22)20-13-11-19(12-14-20)17-24-15-7-4-8-16-24/h5-6,9-14,18H,4,7-8,15-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CBTNDFXQQYYQCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
386.20279938

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(C)S(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
49

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.20279938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  13  8
12  14  8
13  19  8
14  20  8
16  19  8
16  20  8
17  18  8
17  24  8
18  25  8
24  26  8
25  27  8
26  27  8

$$$$