53860027
  -OEChem-04182420452D

 29 29  0     0  0  0  0  0  0999 V2000
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53860027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADAyBmAAyxoBQQgCBAiRCQwCCAAAgIgAgiAAFbIoKJiKS0dOAcABk0BEI2AewwKAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-6-butyl-4-nitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-butyl-4-nitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-butyl-4-nitrophenol

> <PUBCHEM_IUPAC_NAME>
2-amino-6-butyl-4-nitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-butyl-4-nitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-butyl-4-nitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N2O3/c1-2-3-4-7-5-8(12(14)15)6-9(11)10(7)13/h5-6,13H,2-4,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVUVRPBCEJZGBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
210.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C(=CC(=C1)[N+](=O)[O-])N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C(=CC(=C1)[N+](=O)[O-])N)O

> <PUBCHEM_CACTVS_TPSA>
92.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.10044231

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  15  8
13  15  8
8  10  8
8  11  8

$$$$