3036289
  -OEChem-04192404062D

 50 52  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -2.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528    1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  6  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  7  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
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  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
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 16 43  1  0  0  0  0
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 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABAAAAHgIAAAAADCrBmCQyAIMAAACIAiFSEAACAAAgBQAIikEIAogIYDKBlxGUIAAghgCIiAcYiICOBAAAIAAAAAQIAABAAAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(1-pyrrolidinyl)cyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dichlorophenyl)-<I>N</I>-methyl-<I>N</I>-[(1<I>R</I>,2<I>R</I>)-2-pyrrolidin-1-ylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidinocyclohexyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQLPLYSROCPWFF-QZTJIDSGSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
368.1422188

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
369.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.1422188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
6  4  6
7  5  5

$$$$