10036637
  -OEChem-05112413012D

 30 30  0     0  0  0  0  0  0999 V2000
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  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 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  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 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  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 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10036637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAzBmAYyxoBQRACBAiRCQwCCCAAgIgAgiIAHbIoOJiKEsZuBMCBm0FkI6Afw0LEOCQABAgAIEAASAAIEABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dimethoxy-4-nitro-phenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,5-dimethoxy-4-nitrophenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,5-dimethoxy-4-nitrophenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(2,5-dimethoxy-4-nitrophenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,5-dimethoxy-4-nitro-phenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,5-dimethoxy-4-nitro-phenyl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZMUSDZGRRJGRAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
226.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
226.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1CCN)OC)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1CCN)OC)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
12  13  8
13  14  8
7  10  8
7  9  8
9  14  8

$$$$