24877546
  -OEChem-05072410382D

 54 57  0     0  0  0  0  0  0999 V2000
    9.7942   -0.6900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1900    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
    3.7320    0.8100    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
    2.8660    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    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
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 39  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24877546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHAQQAAAADAjBWASz0YfIEAigAiRCZACCAAkhCpAJiJgIZIiIaCLgmZGUIAhokALIyCcQgAAOAAQAAAACAAAACAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(4-methylsulfanylphenyl)-N2-(o-tolyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(2-methylphenyl)-N4-[4-(methylthio)phenyl]-6-(1-piperazinyl)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(2-methylphenyl)-4-<I>N</I>-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-(2-methylphenyl)-4-N-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(2-methylphenyl)-N4-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-(methylthio)anilino]-6-piperazino-s-triazin-2-yl]-(o-tolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N7S/c1-15-5-3-4-6-18(15)24-20-25-19(23-16-7-9-17(29-2)10-8-16)26-21(27-20)28-13-11-22-12-14-28/h3-10,22H,11-14H2,1-2H3,(H2,23,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WFFKIMATSWGKIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
407.18921500

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N7S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)SC)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)SC)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.18921500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  24  8
20  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
4  13  8
4  14  8
5  13  8
5  15  8
7  14  8
7  15  8

$$$$