61469752
  -OEChem-05102420132D

 27 29  0     0  0  0  0  0  0999 V2000
    2.0000    3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    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   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    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    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    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
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61469752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoQAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHQIUAAAACAqBFigwwLLQAAChASRiQgCCAAQhFwAomCAgdpoIYOLB09GUJAhgkIDIyAcQAAAAAADAAAQAACAAAYAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(4-chloro-2-fluoro-phenyl)-2,1,3-benzoxadiazole-4,7-diamine

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(4-chloranyl-2-fluoranyl-phenyl)-2,1,3-benzoxadiazole-4,7-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-aminobenzofurazan-4-yl)-(4-chloro-2-fluoro-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8ClFN4O/c13-6-1-3-9(7(14)5-6)16-10-4-2-8(15)11-12(10)18-19-17-11/h1-5,16H,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
CDLILILNAJCKQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
278.0370667

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8ClFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
278.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)F)NC2=CC=C(C3=NON=C23)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)F)NC2=CC=C(C3=NON=C23)N

> <PUBCHEM_CACTVS_TPSA>
77

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.0370667

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  15  8
11  16  8
12  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
3  5  8
3  6  8
5  9  8
6  10  8
8  13  8
8  9  8
9  10  8

$$$$