60563244
  -OEChem-04192403122D

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   10.5263   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6603    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9781    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 10 12  1  0  0  0  0
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 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60563244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgQQQAAADCjB2AQywYLAAAKIAiVSUHDCABAhAgAIiJmIZIgIYDLAkbGUIAhglADIyAcYiIAOAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(benzenesulfonyl)-N-[4-(1-phenylethylamino)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(benzenesulfonyl)-N-[4-(1-phenylethylamino)phenyl]-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(benzenesulfonyl)-<I>N</I>-[4-(1-phenylethylamino)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(benzenesulfonyl)-N-[4-(1-phenylethylamino)phenyl]piperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-phenylethylamino)phenyl]-1-(phenylsulfonyl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-besyl-N-[4-(1-phenylethylamino)phenyl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O3S/c1-20(21-10-4-2-5-11-21)27-22-15-17-23(18-16-22)28-26(30)25-14-8-9-19-29(25)33(31,32)24-12-6-3-7-13-24/h2-7,10-13,15-18,20,25,27H,8-9,14,19H2,1H3,(H,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CLRRWCDACGTJJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
463.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
463.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=CC=C(C=C2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC2=CC=C(C=C2)NC(=O)C3CCCCN3S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.19296297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  22  8
20  25  8
21  26  8
23  25  8
23  26  8
24  28  3
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  13  3

$$$$