43518552
  -OEChem-04252422542D

 27 29  0     0  0  0  0  0  0999 V2000
    2.8660    3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAIUAAAACAqBFiAwwLLQAAChASRiQgCCAAQhFwAomCAgdpoIYOLB09GUJAhgkIDIyAcQAAAAAACAAAYAACAAAQAADAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(3-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(3-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(3-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(3-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(3-chlorophenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-aminobenzofurazan-4-yl)-(3-chlorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9ClN4O/c13-7-2-1-3-8(6-7)15-10-5-4-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
PIBRJIBYXGBZTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
260.0464886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
260.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)NC2=CC=C(C3=NON=C23)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)NC2=CC=C(C3=NON=C23)N

> <PUBCHEM_CACTVS_TPSA>
77

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.0464886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  13  8
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  4  8
2  5  8
4  8  8
5  9  8
7  11  8
7  8  8
8  9  8
9  10  8

$$$$