20111735
  -OEChem-04252416482D

 48 46  0     0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    2.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5369    4.7685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    4.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    3.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    5.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    5.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    6.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    7.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    5.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    6.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    6.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    2.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369    4.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20111735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADgLBGCQyAIMAAACQBiBCAAACAAAgBQAIiAAIAogIoCKBkxCEIAAggAAIiA8QgMAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butanenitrile;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-4-(dimethylamino)-2-[2-(dimethylamino)ethyl]butyronitrile;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24ClN3.2ClH/c1-19(2)11-9-16(13-18,10-12-20(3)4)14-5-7-15(17)8-6-14;;/h5-8H,9-12H2,1-4H3;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
TUPSQGYFUJKWQQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
365.119231

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26Cl3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC(CCN(C)C)(C#N)C1=CC=C(C=C1)Cl.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
30.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.119231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
14  20  8
15  21  8
20  22  8
21  22  8

$$$$