2256
  -OEChem-10281115192D

 28 28  0     0  0  0  0  0  0999 V2000
    5.4641    1.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIQAAAACCjBAAQDEAbIEAAgAAAAJAAAAAkAAIABAIAIAACACAAACAAAAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-chloro-6-(ethylamino)-s-triazin-2-yl]-isopropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
215.093773

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
215.68326

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=N1)Cl)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=N1)Cl)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.093773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  10  8
4  12  8
5  10  8
5  14  8
6  12  8
6  14  8

$$$$