11698390
  -OEChem-04192416342D

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    0.0000    6.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    9.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   10.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5369    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   12.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   12.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1350    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    8.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    7.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0791    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   10.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   12.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9340    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 62  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 39  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
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 15 23  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11698390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAGAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHAAQAAAADCjBGAQwAILAAACAAiBCAACCAAAgAAAIiIAIBIgIYCKAkRGUIAhgkACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N'-dibenzhydrylethane-1,2-diamine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N,N'-bis(diphenylmethyl)ethane-1,2-diamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>&apos;-dibenzhydrylethane-1,2-diamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
N,N'-dibenzhydrylethane-1,2-diamine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N'-bis(diphenylmethyl)ethane-1,2-diamine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzhydryl-[2-(benzhydrylamino)ethyl]amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N2.2ClH/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;/h1-20,27-30H,21-22H2;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
YRQCDCNQANSUPB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
464.1786044

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
24.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.1786044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  18  8
11  15  8
11  19  8
12  16  8
12  20  8
13  21  8
14  22  8
15  23  8
16  24  8
17  25  8
18  26  8
19  27  8
20  28  8
21  29  8
22  30  8
23  31  8
24  32  8
25  29  8
26  30  8
27  31  8
28  32  8
9  13  8
9  17  8

$$$$