60468988
  -OEChem-05092400502D

 59 62  0     1  0  0  0  0  0999 V2000
    9.7942    0.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    1.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2862    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816   -0.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6799   -0.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6799    2.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816    2.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4014    0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8032    1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8032    1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4014    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 54  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60468988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADBQAAAHgQQQAAADCjB2AQywYPAAAKIAiVSUHDCABAhAgAIiBmIZIgIYCLAkbGUIAhglADIyAcQgIAOkAAAgAAQAAAgAAEAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazin-1-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-piperazinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenyl-2-(4-tetralin-6-ylsulfonylpiperazino)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3S/c1-18(23(27)24-21-9-3-2-4-10-21)25-13-15-26(16-14-25)30(28,29)22-12-11-19-7-5-6-8-20(19)17-22/h2-4,9-12,17-18H,5-8,13-16H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PSORDDMTDGAPEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
427.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
427.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=CC=CC=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.19296297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  21  3
13  20  8
13  22  8
14  15  8
14  20  8
15  23  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$