56294821
  -OEChem-05122415442D

 53 56  0     1  0  0  0  0  0999 V2000
    2.0000    2.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3730    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    5.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290   -4.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -5.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -6.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378   -6.6036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -5.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    5.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  2  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 53  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 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  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
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56294821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADQrBkCQwwIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAcYAQAMAACAAAIAABAAAQAABAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-(3-oxo-1-piperazinyl)phenyl]-1-[cyclopropyl(oxo)methyl]-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-chloranyl-4-(3-oxidanylidenepiperazin-1-yl)phenyl]-1-cyclopropylcarbonyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-chloro-4-(3-ketopiperazino)phenyl]-1-(cyclopropanecarbonyl)nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25ClN4O3/c21-16-10-15(5-6-17(16)24-9-7-22-18(26)12-24)23-19(27)14-2-1-8-25(11-14)20(28)13-3-4-13/h5-6,10,13-14H,1-4,7-9,11-12H2,(H,22,26)(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GIFGASBIXHPZED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
404.1615184

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)C2CC2)C(=O)NC3=CC(=C(C=C3)N4CCNC(=O)C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)C2CC2)C(=O)NC3=CC(=C(C=C3)N4CCNC(=O)C4)Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.1615184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  18  3
19  24  8
19  25  8
21  26  8
21  27  8
24  26  8
25  27  8

$$$$