60159319
  -OEChem-05042406232D

 71 74  0     1  0  0  0  0  0999 V2000
    3.0000   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0781   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -5.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.8100    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  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 25  1  0  0  0  0
 21 54  1  0  0  0  0
 22 26  2  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
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 25 56  1  0  0  0  0
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 27 59  1  0  0  0  0
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 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 31 33  2  0  0  0  0
 31 68  1  0  0  0  0
 32 34  2  0  0  0  0
 32 69  1  0  0  0  0
 33 34  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgQAQAAADwDB2AQyAYMAAAKIAiFSEHDCABAgAAAIiBkIBIgIYDqA0RGUIAhghgCIiAcYgcAPkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-benzylpiperazin-1-yl)-[1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[1-(4-tert-butylphenyl)sulfonyl-3-piperidinyl]-[4-(phenylmethyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-benzylpiperazin-1-yl)-[1-(4-<I>tert</I>-butylphenyl)sulfonylpiperidin-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-benzylpiperazin-1-yl)-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-[4-(phenylmethyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzylpiperazino)-[1-(4-tert-butylphenyl)sulfonyl-3-piperidyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H37N3O3S/c1-27(2,3)24-11-13-25(14-12-24)34(32,33)30-15-7-10-23(21-30)26(31)29-18-16-28(17-19-29)20-22-8-5-4-6-9-22/h4-6,8-9,11-14,23H,7,10,15-21H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YOKMTBBZJPDVET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
483.25556322

> <PUBCHEM_MOLECULAR_FORMULA>
C27H37N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
483.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.25556322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  21  8
18  22  8
21  25  8
22  26  8
23  25  8
23  26  8
24  30  8
24  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  13  3

$$$$