24738
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.2690   -2.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24738

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAGAAAAAAAAAAsAAAAAAAAAAABgAAAHAIQAAAACCjBAAQDEAbIEAAgAAAAJAAAAAkAAIABAIAIAACACAAACAAEAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-chloro-4-<I>N</I>-cyclopropyl-2-<I>N</I>-propan-2-yl-1,3,5-triazine-2,4-diamine

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6-3-4-6/h5-6H,3-4H2,1-2H3,(H2,11,12,13,14,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
OOHIAOSLOGDBCE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
227.093773

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14ClN5

>  <PUBCHEM_MOLECULAR_WEIGHT>
227.69

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=NC(=NC(=N1)NC2CC2)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=NC(=NC(=N1)NC2CC2)Cl

>  <PUBCHEM_CACTVS_TPSA>
62.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.093773

>  <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>
3  10  8
3  12  8
5  10  8
5  15  8
6  12  8
6  15  8

$$$$
