9566279
  -OEChem-04252408222D

 38 40  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    0.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719   -0.5071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3706   -1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    0.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7773   -0.6116    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    2.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    2.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    2.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6895    2.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0882    1.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823    2.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    2.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 36  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
9566279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAGAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgIUAAAADA6BniAzjJBQRECpA6fyewSCCAAsJwAommGmbtoOJ76Nt5uLOeDn4BkI6ce82eCOAAAAIAABAAQAAABAAAIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-[amino-(5-nitro-2-furyl)methylene]amino] 3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,3-dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid [(Z)-[amino-(5-nitro-2-furanyl)methylidene]amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(Z)-[amino-(5-nitrofuran-2-yl)methylidene]amino] 3-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-[azanyl-(5-nitrofuran-2-yl)methylidene]amino] 3-[2,3-bis(chloranyl)phenyl]-5-methyl-1,2-oxazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxylic acid [(Z)-[amino-(5-nitro-2-furyl)methylene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10Cl2N4O6/c1-7-12(14(20-27-7)8-3-2-4-9(17)13(8)18)16(23)28-21-15(19)10-5-6-11(26-10)22(24)25/h2-6H,1H3,(H2,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QUAAEHBETMVSJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
423.9977394

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10Cl2N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
425.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)ON=C(C3=CC=C(O3)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C2=C(C(=CC=C2)Cl)Cl)C(=O)O/N=C(/C3=CC=C(O3)[N+](=O)[O-])\N

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.9977394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
13  14  8
14  16  8
15  17  8
15  18  8
17  21  8
18  22  8
21  23  8
22  23  8
24  26  8
26  28  8
27  28  8
3  16  8
3  9  8
5  24  8
5  27  8
9  13  8

$$$$