25162783
  -OEChem-05092402512D

 54 57  0     1  0  0  0  0  0999 V2000
    3.6730    2.4742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1141    0.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9084   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   -0.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   -1.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.0259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9819   -0.4092    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5092    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7871   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7530   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8744   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -1.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    1.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    1.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    0.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    0.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015    1.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -2.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750   -2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487    0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0590   -0.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0348   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4732   -2.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7139   -1.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABAAAAHgIQAAAADw7BkAYyxoPABACIACVSUACCCAAhIgAIiAGObogMZjLFsbuUMChm1hnI6AeY2MOPAAAAAgAAAAAAAAREAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-N-[2-(3-methoxyanilino)-2-oxo-ethyl]-N-methyl-adamantane-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-adamantanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-<I>N</I>-[2-(3-methoxyanilino)-2-oxoethyl]-<I>N</I>-methyladamantane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyladamantane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-N-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-N-methyl-adamantane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-N-[2-keto-2-(m-anisidino)ethyl]-N-methyl-adamantane-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27ClN2O3/c1-24(12-18(25)23-16-4-3-5-17(7-16)27-2)19(26)20-8-14-6-15(9-20)11-21(22,10-14)13-20/h3-5,7,14-15H,6,8-13H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UEELNKUVRSLMNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
390.1710204

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)NC1=CC(=CC=C1)OC)C(=O)C23CC4CC(C2)CC(C4)(C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)NC1=CC(=CC=C1)OC)C(=O)C23CC4CC(C2)CC(C4)(C3)Cl

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.1710204

> <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>
10  16  3
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
9  16  3

$$$$