55929031
  -OEChem-05052416462D

 54 55  0     1  0  0  0  0  0999 V2000
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  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
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55929031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7HUIAhglgDIyAcQAAAIAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-[2-(2-chloroanilino)-2-oxo-ethyl]piperazin-1-yl]-2-oxo-ethyl]-2-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]-1-piperazinyl]-2-oxoethyl]-2-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]-2-oxidanylidene-ethyl]-2-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-[2-(2-chloroanilino)-2-keto-ethyl]piperazino]-2-keto-ethyl]-2-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27ClN4O3/c1-3-14(2)19(27)21-12-18(26)24-10-8-23(9-11-24)13-17(25)22-16-7-5-4-6-15(16)20/h4-7,14H,3,8-13H2,1-2H3,(H,21,27)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SAWFJVBXMITNRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
394.1771684

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)NCC(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)NCC(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.1771684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  20  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$