213027
 OpenBabel05082101102D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.6517   -0.3543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -0.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3916    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.3659    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226   -0.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    1.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -1.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
213027

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjsABEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAYcAAAACADBUgQvgRLqUAilABBnZQCA8KFRCDhFUIwoRACAAABASQAEAAgQAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2-chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-chloro-5-thiazolyl)methyl]-2-methyl-3-nitroguanidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine

>  <PUBCHEM_IUPAC_NAME>
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2-chlorothiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
PGOOBECODWQEAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
249.008723

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8ClN5O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
249.68

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
123

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.008723

>  <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>
11  13  8
2  11  8
2  14  8
7  13  8
7  14  8

$$$$
