104973
  -OEChem-05092423282D

 37 38  0     1  0  0  0  0  0999 V2000
    5.4641    1.5453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9547    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    4.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    4.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    2.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    3.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    4.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAGAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHAIQAAAADAvBGGQzwIPAAACgAiRCZACCAAEhBQABiIAIRoiIYCLBm5HUIAhokALIyCcQgAAOCAAAIACAABAQAABAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1<I>H</I>-imidazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,6-bis(chloranyl)-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloroethyl-[3,5-dichloro-4-(2-imidazolin-2-ylamino)benzyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XFDVJGKSQRUEEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
334.051880

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17Cl3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
335.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.051880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  17  8
11  18  8
14  17  8
15  18  8
9  14  8
9  15  8

$$$$