67533
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    5.6350    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    9.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67533

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHAAAAAAADCjBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIYCKAkRGUIAhggACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzhydryl-4-methyl-piperazine;dihydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(diphenylmethyl)-4-methylpiperazine;dihydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzhydryl-4-methylpiperazine;dihydrochloride

>  <PUBCHEM_IUPAC_NAME>
1-benzhydryl-4-methylpiperazine;dihydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(diphenylmethyl)-4-methyl-piperazine;dihydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzhydryl-4-methyl-piperazine;dihydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2.2ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;;/h2-11,18H,12-15H2,1H3;2*1H

>  <PUBCHEM_IUPAC_INCHIKEY>
CKLJCUGYMOMAEJ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
338.131654

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24Cl2N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
339.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl.Cl

>  <PUBCHEM_CACTVS_TPSA>
6.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.131654

>  <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  13  8
10  15  8
11  14  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  21  8
20  22  8

$$$$
