7564
  -OEChem-04192412572D

 26 27  0     0  0  0  0  0  0999 V2000
    2.8660    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    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 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAQAAAACAiBEAAwwILAAACAACRCQACCAAAhAgAIiAAAZIgIIGLAkZGEIAhgkADIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
semidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ATGUVEKSASEFFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
184.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
184.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)N

> <PUBCHEM_CACTVS_TPSA>
38

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
12  14  8
13  14  8
3  5  8
3  6  8
4  10  8
4  11  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$