7472
  -OEChem-04192412362D

 22 22  0     0  0  0  0  0  0999 V2000
    2.8660    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
93.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAACAiBEAQywINAAACAACRCQACCAAAhAgAIiAAIZIgIICLAkZGEIAhgkABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BZORFPDSXLZWJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
136.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N

> <PUBCHEM_CACTVS_TPSA>
29.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  4  8
3  5  8
4  9  8
5  10  8
6  10  8
6  9  8

$$$$