
 CHEMBL352459

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.6846   -2.8764   -3.1888 C   0  0  0  0  0
   -0.4427   -2.8263   -3.7760 C   0  0  0  0  0
    0.5122   -2.5776   -2.8452 O   0  0  0  0  0
   -0.1181   -2.4698   -1.6407 C   0  0  0  0  0
   -1.4777   -2.6443   -1.8069 C   0  0  0  0  0
    0.7422   -2.2058   -0.4600 C   0  0  0  0  0
    1.0634   -3.4784    0.1721 N   0  0  0  0  0
    2.2073   -4.2313   -0.0206 C   0  0  0  0  0
    3.5485   -3.7727   -0.9088 S   0  0  0  0  0
    2.0843   -5.4614    0.6239 N   0  0  0  0  0
    3.1804   -6.3414    0.6975 N   0  0  0  0  0
    2.9075   -7.6456    0.2052 C   0  0  0  0  0
    3.7139   -8.7411    0.5696 C   0  0  0  0  0
    3.4373  -10.0513    0.1534 C   0  0  0  0  0
    2.3546  -10.2696   -0.6994 C   0  0  0  0  0
    1.5769   -9.1991   -1.1437 C   0  0  0  0  0
    1.8559   -7.9017   -0.6936 C   0  0  0  0  0
    1.9941  -11.9404   -1.1704 S   0  0  0  0  0
    2.9210  -12.2806   -2.2247 O   0  0  0  0  0
    1.8805  -12.7199    0.0411 O   0  0  0  0  0
    0.4846  -11.8731   -1.8791 N   0  0  0  0  0
   -0.6822  -11.9875   -1.0080 C   0  0  0  0  0
   -1.8885  -11.7317   -1.8371 C   0  0  0  0  0
   -2.7300  -12.5545   -2.5584 C   0  0  0  0  0
   -3.6971  -11.7114   -3.1562 C   0  0  0  0  0
   -3.3855  -10.4313   -2.7627 C   0  0  0  0  0
   -2.2877  -10.4321   -1.9626 O   0  0  0  0  0
    4.8643   -8.5393    1.4341 N   0  0  0  0  0
    4.9435   -9.2547    2.4425 O   0  0  0  0  0
    5.7065   -7.7041    1.0753 O   0  0  0  0  0
   -2.6212   -3.0567   -3.6971 H   0  0  0  0  0
   -0.0853   -2.9397   -4.7901 H   0  0  0  0  0
   -2.2268   -2.6093   -1.0285 H   0  0  0  0  0
    0.1896   -1.6166    0.2795 H   0  0  0  0  0
    1.6427   -1.6500   -0.7310 H   0  0  0  0  0
    0.2674   -3.9757    0.5420 H   0  0  0  0  0
    1.4741   -5.5149    1.4338 H   0  0  0  0  0
    4.0126   -5.9488    0.2283 H   0  0  0  0  0
    4.0537  -10.8848    0.4863 H   0  0  0  0  0
    0.7505   -9.3487   -1.8356 H   0  0  0  0  0
    1.2354   -7.0879   -1.0653 H   0  0  0  0  0
    0.4497  -12.3388   -2.7845 H   0  0  0  0  0
   -0.6309  -11.2640   -0.1880 H   0  0  0  0  0
   -0.7403  -12.9969   -0.5883 H   0  0  0  0  0
   -2.6515  -13.6297   -2.6445 H   0  0  0  0  0
   -4.5192  -12.0000   -3.7964 H   0  0  0  0  0
   -3.8230   -9.4619   -2.9576 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL352459

>  <PubChem CID>
10742229

>  <Formula>
C17H17N5O6S2

>  <Molecular Weight>
451.472000

>  <IUPAC Name>
1-(furan-2-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)-2-nitroanilino]thiourea

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=COC(=C1)CNC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CO3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=COC(=C1)CNC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CO3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H17N5O6S2/c23-22(24)16-9-14(30(25,26)19-11-13-4-2-8-28-13)5-6-15(16)20-21-17(29)18-10-12-3-1-7-27-12/h1-9,19-20H,10-11H2,(H2,18,21,29)

>  <InChI Key>
YPEPVGSAMZZBGJ-UHFFFAOYSA-N

