213021
 OpenBabel05082101102D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
213021

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
280

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADALBGiQ/gJMIEACwAjJnZACCgCExByAJ2CA4ZpgIIOLB25GEIAhggADIyAYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(6-chloro-3-pyridyl)methyl]-N'-cyano-N-methyl-acetamidine

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(6-chloropyridin-3-yl)methyl]-<I>N</I>&apos;-cyano-<I>N</I>-methylethanimidamide

>  <PUBCHEM_IUPAC_NAME>
N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(6-chloranylpyridin-3-yl)methyl]-N'-cyano-N-methyl-ethanimidamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(6-chloro-3-pyridyl)methyl]-N'-cyano-N-methyl-acetamidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WCXDHFDTOYPNIE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
222.067224

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClN4

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.67

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.067224

>  <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  13  8
13  14  8
3  11  8
3  14  8
7  10  8
7  11  8

$$$$
