66921166
  -OEChem-04202400212D

 60 61  0     0  0  0  0  0  0999 V2000
    8.5966    6.4265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    9.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    8.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    8.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    9.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    9.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   10.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   11.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   11.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   10.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   11.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   11.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   12.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    8.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    8.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    7.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    8.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   10.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   11.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   10.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   11.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   11.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   11.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   12.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135   13.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   13.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   12.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    6.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 60  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 26  1  0  0  0  0
 19 44  1  0  0  0  0
 20 27  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66921166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADYjB2AQywYLAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLA0ZGUIAhglADIyAcUgMAOmAAAAAAAAAAwAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(4-isopropylphenyl)-1-(p-tolylsulfonyl)piperidine-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-4-piperidinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-1-(4-methylphenyl)sulfonyl-<I>N</I>-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-amino-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-p-cumenyl-1-tosyl-isonipecotamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O3S.ClH/c1-16(2)18-6-8-19(9-7-18)24-21(26)22(23)12-14-25(15-13-22)29(27,28)20-10-4-17(3)5-11-20;/h4-11,16H,12-15,23H2,1-3H3,(H,24,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
YBPSHXJQKLBUFP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
451.1696407

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)NC3=CC=C(C=C3)C(C)C)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)NC3=CC=C(C=C3)C(C)C)N.Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1696407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
18  22  8
19  26  8
20  27  8
21  23  8
22  23  8
24  26  8
24  27  8

$$$$