3600217
  -OEChem-04252400112D

 27 29  0     0  0  0  0  0  0999 V2000
    7.1962   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0084    0.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3600217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzsAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAIUAAAACAqBFiAwwLLQQAChASRiQwCCAAQhFwAomCAgdpoIYOLB09GUJAhgkIDIyAcQAAAAAADAAAYAADAAAYAADAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-<I>N</I>-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_NAME>
7-chloro-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-N-(4-chlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-chloro-4-nitro-benzofurazan-5-yl)-(4-chlorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6Cl2N4O3/c13-6-1-3-7(4-2-6)15-9-5-8(14)10-11(17-21-16-10)12(9)18(19)20/h1-5,15H

> <PUBCHEM_IUPAC_INCHIKEY>
IPILICCHFHSNSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
323.9816955

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
325.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC2=C(C3=NON=C3C(=C2)Cl)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.9816955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  11  8
10  14  8
11  12  8
12  13  8
13  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  8  8
3  9  8
8  12  8
9  13  8

$$$$