22323
  -OEChem-04242418332D

 33 33  0     0  0  0  0  0  0999 V2000
    2.0000   -2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  3  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIQAAAACCrBECQzwILAAACgACRCZACCAAEhBwAJikAAZoiIICLBm5GEIAhgkAJIyCcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[amino-(3,4-dichloroanilino)methylene]-2-isopropyl-guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine

> <PUBCHEM_IUPAC_NAME>
1-[amino-(3,4-dichloroanilino)methylidene]-2-propan-2-ylguanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[azanyl-[(3,4-dichlorophenyl)amino]methylidene]-2-propan-2-yl-guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[amino-(3,4-dichloroanilino)methylene]-2-isopropyl-guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ISZNZKHCRKXXAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
287.0704509

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15Cl2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
288.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N=C(N)N=C(N)NC1=CC(=C(C=C1)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.0704509

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  16  8
13  17  8
16  18  8
17  18  8
5  15  1

$$$$