13981
  -OEChem-05142413472D

 44 46  0     0  0  0  0  0  0999 V2000
    4.2690    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 13  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 14  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7wAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHAAYAAAACAiBEAAwwIBAAACCACRCQACCAAAgAgAIiAAAdIgIYCKA0dGAIABgkAAIyAcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(2,4-diaminophenyl)azophenyl]azobenzene-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(2,4-diaminophenyl)azophenyl]azobenzene-1,3-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[3-[[2,4-bis(azanyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-amino-4-[3-(2,4-diaminophenyl)azophenyl]azo-phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2

> <PUBCHEM_IUPAC_INCHIKEY>
BDFZFGDTHFGWRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
346.16544261

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N8

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C(C=C3)N)N

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.16544261

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  18  8
11  15  8
12  16  8
13  15  8
13  21  8
14  16  8
14  22  8
17  21  8
18  22  8
19  23  8
19  24  8
20  23  8
20  25  8
24  26  8
25  26  8
9  11  8
9  17  8

$$$$