31228
  -OEChem-11242522432D

 54 53  0     0  0  0  0  0  0999 V2000
    9.6730    7.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 N   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
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    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
    4.0010    8.1200    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
    3.1350    8.6200    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
    4.8671    8.6200    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
    3.1350    9.6200    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
    4.8671    9.6200    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
    4.0010   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.3331    0.0000 C   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
    3.3471    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    7.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.9300    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
    2.5981    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.3100    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
    2.5981    9.9300    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
    5.4040    9.9300    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
    4.0010   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    8.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    7.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309    3.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 53  1  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  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 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
202

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADADBmAQyCILAAgCIAiDSCACCAAAgAAAIiIAIBIgIYCKAkRGUIAhgkACIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;N,N'-dibenzylethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;N,N'-bis(phenylmethyl)ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;<I>N</I>,<I>N</I>&apos;-dibenzylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
acetic acid;N,N'-dibenzylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N'-bis(phenylmethyl)ethane-1,2-diamine;ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;benzyl-[2-(benzylamino)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
MTRNNCLQPVCDLF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
360.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

> <PUBCHEM_SMILES>
CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=O)O.CC(=O)O.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  13  8
11  15  8
12  14  8
12  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

$$$$
