56172626
  -OEChem-05042411052D

 57 59  0     1  0  0  0  0  0999 V2000
    7.1962   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    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
    6.3301    1.7500    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
    7.1962    0.2500    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    2.7500    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
    2.0000    3.2500    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
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  3  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
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 53  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  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 15  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 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  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 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56172626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABAAAAHgIQAAAADSrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDrB07HUIAhglgDIyAcYAQAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2-chloroanilino)-1-methyl-2-oxo-ethyl]-N-cyclohexyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(2-chloroanilino)-1-oxopropan-2-yl]-N-cyclohexyl-3-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(2-chloroanilino)-1-oxopropan-2-yl]-<I>N</I>-cyclohexylpiperidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[1-(2-chloroanilino)-1-oxopropan-2-yl]-N-cyclohexylpiperidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-[(2-chlorophenyl)amino]-1-oxidanylidene-propan-2-yl]-N-cyclohexyl-piperidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2-chloroanilino)-2-keto-1-methyl-ethyl]-N-cyclohexyl-nipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30ClN3O2/c1-15(20(26)24-19-12-6-5-11-18(19)22)25-13-7-8-16(14-25)21(27)23-17-9-3-2-4-10-17/h5-6,11-12,15-17H,2-4,7-10,13-14H2,1H3,(H,23,27)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BLVSZSNXHGHRIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
391.2026549

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
391.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1=CC=CC=C1Cl)N2CCCC(C2)C(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1=CC=CC=C1Cl)N2CCCC(C2)C(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.2026549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
19  20  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  17  3

$$$$