419641
  -OEChem-05231317042D

 26 25  0     0  0  0  0  0  0999 V2000
    6.8671   -0.5745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    0.5036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720   -1.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    0.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
419641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAUAAAADIjBAAQCAABQQAABAAAAAwAAAAAAAAAgAIAAAAAAAAIAwAAAAAAAEAAAAAAQAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-3-nitro-pentane-1,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-nitropentane-1,5-diamine

> <PUBCHEM_IUPAC_NAME>
3-methyl-3-nitropentane-1,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-3-nitro-pentane-1,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-amino-3-methyl-3-nitro-pentyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15N3O2/c1-6(2-4-7,3-5-8)9(10)11/h2-5,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MYHHVTMSAVBSOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
161.116427

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
161.2022

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCN)(CCN)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCN)(CCN)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.116427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$