56284120
  -OEChem-04232419392D

 63 64  0     1  0  0  0  0  0999 V2000
    2.0000   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    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   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    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
    7.1962    5.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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 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
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 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 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56284120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk7HUIAhglgDIyAcUAAAKAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-(3-methylbutan-2-yl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-<I>N</I>-(3-methylbutan-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33ClN4O3/c1-15(2)16(3)24-22(30)17-9-11-27(12-10-17)14-21(29)26(4)13-20(28)25-19-8-6-5-7-18(19)23/h5-8,15-17H,9-14H2,1-4H3,(H,24,30)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LMLBYXQYHUVROZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
436.2241186

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
437.0

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

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

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.2241186

> <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>
16  19  3
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$