69196068
  -OEChem-05132400432D

 51 52  0     1  0  0  0  0  0999 V2000
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   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
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  1  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
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    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
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    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
    6.6592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.8326    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
    7.1962    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
 13  3  1  6  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 14  1  0  0  0  0
 15  4  1  6  0  0  0
  4 40  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69196068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgIQAAAADSrBkCQywILAAACIACVSUACCAAAhBwAIiIGIZogIYDLBk5HUIAhglgDIyAcYiICOAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1S)-2-(2-chloroanilino)-1-methyl-ethyl]-3-cyclohexyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S)-1-(2-chloroanilino)propan-2-yl]-3-cyclohexylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-(2-chloroanilino)propan-2-yl]-3-cyclohexylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2S)-1-(2-chloroanilino)propan-2-yl]-3-cyclohexylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2S)-1-[(2-chlorophenyl)amino]propan-2-yl]-3-cyclohexyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(1S)-2-(2-chloroanilino)-1-methyl-ethyl]-3-cyclohexyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28ClN3O/c1-13(12-21-17-10-6-5-9-15(17)19)22-18(23)16(20)11-14-7-3-2-4-8-14/h5-6,9-10,13-14,16,21H,2-4,7-8,11-12,20H2,1H3,(H,22,23)/t13-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPNBIDDKMOJNRE-BBRMVZONSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
337.1920902

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
337.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CNC1=CC=CC=C1Cl)NC(=O)C(CC2CCCCC2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CNC1=CC=CC=C1Cl)NC(=O)[C@H](CC2CCCCC2)N

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.1920902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
13  3  6
15  4  6

$$$$