
 CHEMBL3926121

 40 41  0  0  0  0  0  0  0  0999 V2000
   11.6963    1.4554    1.7154 C   0  0  0  0  0
   10.2993    1.0320    1.8435 N   0  0  0  0  0
    9.6001    1.9269    2.7715 C   0  0  0  0  0
    9.6631    1.0301    0.5105 C   0  0  0  0  0
    8.2564    0.5339    0.5280 C   0  0  0  0  0
    7.6567   -0.6277    0.9671 C   0  0  0  0  0
    6.2683   -0.4759    0.7324 C   0  0  0  0  0
    6.1034    0.7660    0.1538 C   0  0  0  0  0
    7.3148    1.3778    0.0167 O   0  0  0  0  0
    4.9258    1.5174   -0.3451 C   0  0  0  0  0
    4.1770    2.5839    0.9262 S   0  0  0  0  0
    5.5782    3.7341    1.2080 C   0  0  0  0  0
    5.1084    5.0621    1.8107 C   0  0  0  0  0
    4.3073    5.8428    0.8828 N   0  0  0  0  0
    4.8674    6.5453   -0.1114 C   0  0  0  0  0
    4.1896    7.0757   -1.1290 N   0  0  0  0  0
    5.1702    7.6881   -1.8095 N   0  0  0  0  0
    6.3876    7.4660   -1.2333 C   0  0  0  0  0
    6.2199    6.7510   -0.1529 N   0  0  0  0  0
    7.5348    7.9381   -1.7450 N   0  0  0  0  0
   12.2477    0.7773    1.0547 H   0  0  0  0  0
   12.2001    1.4229    2.6879 H   0  0  0  0  0
   11.7852    2.4730    1.3165 H   0  0  0  0  0
   10.1115    1.9469    3.7409 H   0  0  0  0  0
    8.5840    1.5738    2.9770 H   0  0  0  0  0
    9.5410    2.9539    2.3934 H   0  0  0  0  0
   10.2292    0.3672   -0.1569 H   0  0  0  0  0
    9.6975    2.0335    0.0655 H   0  0  0  0  0
    8.1658   -1.4679    1.4197 H   0  0  0  0  0
    5.4820   -1.1819    0.9601 H   0  0  0  0  0
    4.1574    0.8113   -0.6775 H   0  0  0  0  0
    5.1920    2.1288   -1.2136 H   0  0  0  0  0
    6.1004    3.9127    0.2630 H   0  0  0  0  0
    6.2729    3.2526    1.9036 H   0  0  0  0  0
    5.9794    5.6411    2.1424 H   0  0  0  0  0
    4.5143    4.8772    2.7141 H   0  0  0  0  0
    3.3774    5.4816    0.7042 H   0  0  0  0  0
    4.9475    8.2303   -2.6328 H   0  0  0  0  0
    7.6263    8.1751   -2.7258 H   0  0  0  0  0
    8.3878    7.5649   -1.3371 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3926121

>  <PubChem CID>
70570522

>  <Formula>
C12H20N6OS

>  <Molecular Weight>
296.393000

>  <IUPAC Name>
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1H-1,2,4-triazole-3,5-diamine

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=NNC(=N2)N

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=NNC(=N2)N

>  <InChI Std. ID>
InChI=1S/C12H20N6OS/c1-18(2)7-9-3-4-10(19-9)8-20-6-5-14-12-15-11(13)16-17-12/h3-4H,5-8H2,1-2H3,(H4,13,14,15,16,17)

>  <InChI Key>
MPCHFTDBRPKJLW-UHFFFAOYSA-N

