71968
  -OEChem-05072415112D

 57 58  0     1  0  0  0  0  0999 V2000
   12.0632   -1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
 11  5  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 24  2  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAADC7BmCQywIPAAACIAqVSUACCAAAlBwAIiIGIZsgIYDrBl7GUIYhglgDIyccYiMCOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-oxo-ethyl]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2,6-diamino-<I>N</I>-[2-(2-benzoyl-4-chloro-<I>N</I>-methylanilino)-2-oxoethyl]hexanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,6-bis(azanyl)-N-[2-[[4-chloranyl-2-(phenylcarbonyl)phenyl]-methyl-amino]-2-oxidanylidene-ethyl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-keto-ethyl]hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTKOVYBBGBGKTA-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
430.1771684

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)C(CCCCN)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1771684

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  18  8
16  20  8
18  21  8
20  23  8
21  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
11  5  6

$$$$