6864876
  -OEChem-04242423512D

 30 31  0     0  0  0  0  0  0999 V2000
    8.1667    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5461    1.3180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9638    2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5516    1.2135    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -0.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6864876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAAB4AAAHgAcAAAACAzBlgQzlJZ6VECpAbVzdwSSiCktIqAtmCE2bNqMLrLE/duOHSjsyBNI6aa8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6-dimethyl-N-[(E)-(5-nitro-2-furyl)methyleneamino]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4,6-dimethyl-N-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,6-dimethyl-<I>N</I>-[(<I>E</I>)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
4,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4,6-dimethylpyrimidin-2-yl)-[(E)-(5-nitro-2-furyl)methyleneamino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11N5O3/c1-7-5-8(2)14-11(13-7)15-12-6-9-3-4-10(19-9)16(17)18/h3-6H,1-2H3,(H,13,14,15)/b12-6+

> <PUBCHEM_IUPAC_INCHIKEY>
IGKUEXHMULJANR-WUXMJOGZSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
261.08618923

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
261.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)NN=CC2=CC=C(O2)[N+](=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)N/N=C/C2=CC=C(O2)[N+](=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.08618923

> <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>
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>
1  13  8
1  17  8
10  11  8
13  16  8
16  18  8
17  18  8
4  12  8
4  9  8
5  10  8
5  12  8
9  11  8

$$$$