53118933
  -OEChem-04192413482D

 58 60  0     1  0  0  0  0  0999 V2000
    3.0000   -3.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -5.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1340   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -0.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -5.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -7.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    5.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    7.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    7.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    5.9825    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  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53118933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQjF2ASywYPAAAqMAiVSUHDDAZAhChBIiJkIZIgIIDLgkZGEIAhglgDoyAcYgQAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(2-thienylsulfonyl)-4-piperidyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonyl-4-piperidinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(dimethylamino)benzyl]-2-[1-(2-thienylsulfonyl)-4-piperidyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)23(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PMSFMFYJOWHAFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
435.16503414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=O)NCC3=CC=C(C=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.16503414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  15  3
17  19  8
19  21  8
2  17  8
2  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$