60575440
  -OEChem-05102420522D

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    9.6448   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.5827   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5109    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0468   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7754    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4550    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8535    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9791    0.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    0.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9739   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7799   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -3.6200    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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M  END
> <PUBCHEM_COMPOUND_CID>
60575440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQQQAAADCjB2AQwwYPAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLAkbGUIAhglADIyAcYiIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-besyl-N-[4-(2-pyrrolidinoethyl)phenyl]pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O3S/c28-24(25-21-13-11-20(12-14-21)15-19-26-16-6-7-17-26)23-10-4-5-18-27(23)31(29,30)22-8-2-1-3-9-22/h1-3,8-9,11-14,23H,4-7,10,15-19H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JHCOCXMPMOKHSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
441.20861303

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)C(=O)NC2=CC=C(C=C2)CCN3CCCC3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)C(=O)NC2=CC=C(C=C2)CCN3CCCC3)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.20861303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
20  23  8
20  24  8
21  25  8
21  26  8
22  27  8
22  28  8
23  29  8
24  30  8
25  27  8
26  28  8
29  31  8
30  31  8
8  17  3

$$$$