53871700
  -OEChem-05052412352D

 39 39  0     0  0  0  0  0  0999 V2000
    7.7331   -1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53871700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAACADBAASDEAbIEAggAAAAJAAAUAlAAIABAIAIAACACAAASAAEAAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2,N4-bis(3-aminopropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2,N4-bis(3-aminopropyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>,4-<I>N</I>-bis(3-aminopropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N,4-N-bis(3-aminopropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2,N4-bis(3-azanylpropyl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropyl-[4-(3-aminopropylamino)-6-(methylthio)-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H21N7S/c1-18-10-16-8(13-6-2-4-11)15-9(17-10)14-7-3-5-12/h2-7,11-12H2,1H3,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HDPBLHJPWRPFLW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
271.15791487

> <PUBCHEM_MOLECULAR_FORMULA>
C10H21N7S

> <PUBCHEM_MOLECULAR_WEIGHT>
271.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC(=NC(=N1)NCCCN)NCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC(=NC(=N1)NCCCN)NCCCN

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.15791487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4  15  8
4  16  8
7  16  8
7  17  8
8  15  8
8  17  8

$$$$