61015228
  -OEChem-04242411212D

 29 31  0     0  0  0  0  0  0999 V2000
    6.0010    3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
61015228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAIUAAAACAqBFiAwwLLQQAChASRiQwCCAAQhFwAomCAgdpoIYOLB09HUJAhgkIDIyAcQAAAAAADAAAQAADAAAYAACAAAYAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-3-<I>N</I>-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
4-chloro-3-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N3-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-amino-2-chloro-phenyl)-(7-nitrobenzofurazan-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8ClN5O3/c13-7-2-1-6(14)5-9(7)15-8-3-4-10(18(19)20)12-11(8)16-21-17-12/h1-5,15H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
HHHDGUXWBVJQRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
305.0315668

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
305.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1N)NC2=CC=C(C3=NON=C23)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1N)NC2=CC=C(C3=NON=C23)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.0315668

> <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  15  8
13  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
2  6  8
2  7  8
20  21  8
6  11  8
7  12  8

$$$$