6420019
 OpenBabel05082101102D

 44 45  0  0  0  0  0  0  0  0999 V2000
    8.2700    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  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  2  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 20  1  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 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6420019

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHAAAAAAADCjBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIYCKAkRGUIAhggACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2.ClH/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;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
UKPBEPCQTDRZSE-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
302.154976

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H23ClN2

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.8

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

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

>  <PUBCHEM_CACTVS_TPSA>
6.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.154976

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  20  8
19  21  8
9  12  8
9  14  8

$$$$
