7120
  -OEChem-11242522302D

 28 28  0     0  0  0  0  0  0999 V2000
    2.8660    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
113

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAjBEAQywINAAACAACRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhgkADIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4,N4-diethylbenzene-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4,N4-diethylbenzene-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>,4-<I>N</I>-diethylbenzene-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N,4-N-diethylbenzene-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4,N4-diethylbenzene-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl)-diethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNGVNLMMEQUVQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
164.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
164.25

> <PUBCHEM_SMILES>
CCN(CC)C1=CC=C(C=C1)N

> <PUBCHEM_CONNECTIVITY_SMILES>
CCN(CC)C1=CC=C(C=C1)N

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
5  6  8
5  7  8
6  10  8
7  11  8

$$$$
