54509643
  -OEChem-05092400282D

 31 31  0     1  0  0  0  0  0999 V2000
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  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 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54509643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADQzBmAQyxoBQQgCBAiRCQwCCAAAgIgAgiIAFbIoKJiKS0dOAcABk0FEI2AewwOAOgEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(aminomethyl)propyl]-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-aminobutan-2-yl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-aminobutan-2-yl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME>
2-(1-aminobutan-2-yl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-azanylbutan-2-yl)-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(aminomethyl)propyl]-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N3O5/c1-2-6(5-11)8-3-7(12(15)16)4-9(10(8)14)13(17)18/h3-4,6,14H,2,5,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YIEQJYFEYOJJAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
255.08552052

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
255.23

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.08552052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
9  11  3

$$$$