63795137
  -OEChem-05132417152D

 22 22  0     0  0  0  0  0  0999 V2000
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    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    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    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
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    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 22  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  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
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
63795137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADAzBmAQwxoBQQgCBAiRCQwCCAAAgIgAgiIAFbIoKJiKS0dOAcABmwFEI2AewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(aminomethyl)-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(aminomethyl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(aminomethyl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_NAME>
2-(aminomethyl)-4,6-dinitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminomethyl)-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(aminomethyl)-4,6-dinitro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7N3O5/c8-3-4-1-5(9(12)13)2-6(7(4)11)10(14)15/h1-2,11H,3,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
GCZLMNRIWWMTJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
213.03857033

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
213.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1CN)O)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1CN)O)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.03857033

> <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  14  8
12  15  8
14  15  8
9  10  8
9  11  8

$$$$