9049
  -OEChem-05122420302D

 31 32  0     0  0  0  0  0  0999 V2000
    3.8660    3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHAIQAAAACAqBECAzwINAAACgACRCZACCAAEhBwAJiAAAZoiIICLBm5GEIAhggALIyCcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-1-(4-chlorophenyl)-6,6-dimethyl-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
QMNFFXRFOJIOKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
251.0937732

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14ClN5

> <PUBCHEM_MOLECULAR_WEIGHT>
251.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.0937732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$