56278442
  -OEChem-04162409302D

 57 58  0     0  0  0  0  0  0999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  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 15  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 13  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 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56278442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7HUIAhglgDIyAcUAAAKAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[[2-(2-chloroanilino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]-N-isopropyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-propan-2-yl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-<I>N</I>-propan-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-propan-2-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl]-N-propan-2-yl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[[2-(2-chloroanilino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]-N-isopropyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29ClN4O3/c1-14(2)22-20(28)15-8-10-25(11-9-15)13-19(27)24(3)12-18(26)23-17-7-5-4-6-16(17)21/h4-7,14-15H,8-13H2,1-3H3,(H,22,28)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ADNFYVKDEYKUBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
408.1928185

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C1CCN(CC1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C1CCN(CC1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.1928185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$