398
  -OEChem-05112422382D

 13 12  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2500    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
54.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAEAAAACCjBAAQCAAAQQAABAAAAAwAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitropropane

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitropropane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitropropane

> <PUBCHEM_IUPAC_NAME>
2-nitropropane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitropropane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitropropane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FGLBSLMDCBOPQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
89.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
89.09

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

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

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
89.047678466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$