197701
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.3090   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.0194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6750    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
197701

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjsAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAcAAAADQDhgAYDAALiRAAhAAAAJQAAAAEAAAAFAIAIAACAAAAAiAAGAAAWEAIAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-1-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-nitro-3-(3-oxolanylmethyl)guanidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-1-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

>  <PUBCHEM_IUPAC_INCHIKEY>
YKBZOVFACRVRJN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0

>  <PUBCHEM_EXACT_MASS>
202.10659

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14N4O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN=C(NCC1CCOC1)N[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN=C(NCC1CCOC1)N[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
91.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.10659

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
8  11  3

$$$$
