11118
  -OEChem-04252412002D

 26 26  0     0  0  0  0  0  0999 V2000
    4.5981    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAACAyhkAIyxoBQRACBACRCQwCCCAAgIgAoiAAHbIoOJiKE8duDOCDk0BEI6AewQAAAAEAAAAQAEAAAgAAACAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-nitro-2-propoxy-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
5-nitro-2-propoxyaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-nitro-2-propoxyaniline

> <PUBCHEM_IUPAC_NAME>
5-nitro-2-propoxyaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-nitro-2-propoxy-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-nitro-2-propoxy-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RXQCEGOUSFBKPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
196.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
196.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
11  12  8
12  14  8
8  10  8
8  9  8
9  11  8

$$$$