168268645
  -OEChem-06192423312D

 33 32  0     0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
168268645

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAUAAAADQDhgAYCAALQRAAJAAEQEwAAAAAAAAAgAICIAAACQAAAAAATAAAEFgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-isopentyloxyethyl)-2-nitro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-methylbutoxy)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-methylbutoxy)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-methylbutoxy)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-methylbutoxy)ethyl]-2-nitro-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-isoamoxyethyl)-2-nitro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18N2O4/c1-8(2)3-5-15-6-4-10-9(12)7-11(13)14/h8H,3-7H2,1-2H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
QOTZXMFVVJWLIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
218.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

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

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

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
