59946288
  -OEChem-05092403562D

 25 24  0     0  0  0  0  0  0999 V2000
    2.0000    0.8450    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  5  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
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.2110    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
    5.4641   -0.1550    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
    1.8291   -0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    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
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  CHG  3   2  -1   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59946288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAQAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAUAAAADAiBGAAywIBQQACBAiRCQwCCAAAgAgAoiAAAdIoIYCKAkZGAIABggIAIyAcQgMAOgAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-methylethyl)-6-nitro-aniline;tungsten

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-6-propan-2-ylaniline;tungsten

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitro-6-propan-2-ylaniline;tungsten

> <PUBCHEM_IUPAC_NAME>
2-nitro-6-propan-2-ylaniline;tungsten

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-6-propan-2-yl-aniline;tungsten

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(1-methylethyl)-6-nitro-phenyl]amine;tungsten

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11N2O2.W/c1-6(2)7-4-3-5-8(9(7)10)11(12)13;/h3-5H,10H2,1-2H3;/q-1;

> <PUBCHEM_IUPAC_INCHIKEY>
XOTOOOZQDZKKPM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
363.032986

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N2O2W-

> <PUBCHEM_MOLECULAR_WEIGHT>
363.04

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

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

> <PUBCHEM_CACTVS_TPSA>
71.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.032986

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
7  11  8
7  8  8
8  12  8

$$$$