70680325
  -OEChem-05062420242D

 36 35  0     0  0  0  0  0  0999 V2000
    3.9030    7.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    7.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    7.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    1.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    2.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    8.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    9.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    9.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    8.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    3.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2869    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  CHG  1  36   1
M  END
> <PUBCHEM_COMPOUND_CID>
70680325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADCjBmAQyAILiAACIAiFSEACCAAAkAAIYqIEIBMgIIDKAlRGEIQhglgCIiYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hydron;N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
hydron;4-[(methylhydrazo)methyl]-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
hydron;4-[(2-methylhydrazinyl)methyl]-<I>N</I>-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
hydron;4-[(2-methylhydrazinyl)methyl]-N-propan-2-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hydron;4-[(2-methylhydrazinyl)methyl]-N-propan-2-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydron;N-isopropyl-4-[(N'-methylhydrazino)methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
CPTBDICYNRMXFX-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
222.160637270

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N3O+

> <PUBCHEM_MOLECULAR_WEIGHT>
222.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H+].CC(C)NC(=O)C1=CC=C(C=C1)CNNC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H+].CC(C)NC(=O)C1=CC=C(C=C1)CNNC

> <PUBCHEM_CACTVS_TPSA>
53.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.160637270

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
6  12  8
6  13  8
7  14  8
7  15  8

$$$$