1839
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0064    0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  3  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
1839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjuAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAcAAAACATBkAQxhIByRECpALFzUwSSCAAsIgAuiAEmbNoMJrKEtZuKGSD0yBEI6Ya8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(5-nitro-2-furyl)methyleneamino]urea

>  <PUBCHEM_IUPAC_CAS_NAME>
[(5-nitro-2-furanyl)methylideneamino]urea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(5-nitrofuran-2-yl)methylideneamino]urea

>  <PUBCHEM_IUPAC_NAME>
[(5-nitrofuran-2-yl)methylideneamino]urea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(5-nitrofuran-2-yl)methylideneamino]urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5-nitro-2-furyl)methyleneamino]urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
IAIWVQXQOWNYOU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
198.038905

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H6N4O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
126

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.038905

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  9  8
10  12  8
11  12  8
6  13  1
9  10  8

$$$$
