70731394
  -OEChem-04162401302D

 54 56  0     1  0  0  0  0  0999 V2000
   11.1906    1.1703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -2.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.5617    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1906   -0.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080   -1.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -1.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006   -1.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8106   -0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70731394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgIQAAAACCrBkCQwwIPAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07HUIAhglgDIyAcQgAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-chlorophenyl)-3-oxo-piperazin-1-yl]-N-cycloheptyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]-N-cycloheptylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-<I>N</I>-cycloheptylpropanamide

> <PUBCHEM_IUPAC_NAME>
3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-N-cycloheptylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(2-chlorophenyl)-3-oxidanylidene-piperazin-1-yl]-N-cycloheptyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2-chlorophenyl)-3-keto-piperazino]-N-cycloheptyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28ClN3O2/c21-17-9-5-6-10-18(17)24-14-13-23(15-20(24)26)12-11-19(25)22-16-7-3-1-2-4-8-16/h5-6,9-10,16H,1-4,7-8,11-15H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BEZIQHARVCXFTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
377.1870048

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)CCN2CCN(C(=O)C2)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)CCN2CCN(C(=O)C2)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.1870048

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$