
 BRN 5836042

 48 49  0  0  0  0  0  0  0  0999 V2000
    6.1559    0.7844    3.1397 C   0  0  0  0  0
    7.5740    0.5452    2.8529 N   0  0  0  0  0
    8.1695   -0.2227    3.9499 C   0  0  0  0  0
    7.7551   -0.1892    1.5839 C   0  0  0  0  0
    7.3209    0.5818    0.3821 C   0  0  0  0  0
    7.3118    1.9229    0.0565 C   0  0  0  0  0
    6.7185    2.0197   -1.2225 C   0  0  0  0  0
    6.4529    0.7284   -1.6327 C   0  0  0  0  0
    6.8134   -0.1496   -0.6516 O   0  0  0  0  0
    5.8687    0.1211   -2.8545 C   0  0  0  0  0
    6.1898    1.0848   -4.3659 S   0  0  0  0  0
    8.0123    0.9703   -4.4077 C   0  0  0  0  0
    8.5361    1.6068   -5.6981 C   0  0  0  0  0
    9.9943    1.4957   -5.7590 N   0  0  0  0  0
   10.7158    1.7431   -6.9313 C   0  0  0  0  0
   12.1222    1.6435   -6.9657 C   0  0  0  0  0
   12.8529    1.7029   -8.1627 C   0  0  0  0  0
   12.1697    1.8740   -9.3749 C   0  0  0  0  0
   10.7727    2.0368   -9.3976 C   0  0  0  0  0
   10.0780    1.9175   -8.1751 C   0  0  0  0  0
   10.0010    2.0552  -10.5733 N   0  0  0  0  0
   12.9619    1.9037  -10.6127 N   0  0  0  0  0
   12.4504    2.4083  -11.6250 O   0  0  0  0  0
   14.1137    1.4498  -10.5647 O   0  0  0  0  0
   12.8777    1.4489   -5.7299 N   0  0  0  0  0
   13.8360    0.6647   -5.7660 O   0  0  0  0  0
   12.5304    2.1070   -4.7372 O   0  0  0  0  0
    5.7008    1.4451    2.3944 H   0  0  0  0  0
    6.0440    1.2993    4.1013 H   0  0  0  0  0
    5.5769   -0.1443    3.1776 H   0  0  0  0  0
    8.0959    0.3320    4.8914 H   0  0  0  0  0
    9.2371   -0.3929    3.7699 H   0  0  0  0  0
    7.6833   -1.1964    4.0838 H   0  0  0  0  0
    7.2269   -1.1514    1.6171 H   0  0  0  0  0
    8.8208   -0.4137    1.4446 H   0  0  0  0  0
    7.6621    2.7256    0.6895 H   0  0  0  0  0
    6.5240    2.9214   -1.7869 H   0  0  0  0  0
    4.7839    0.0435   -2.7318 H   0  0  0  0  0
    6.2504   -0.8948   -3.0043 H   0  0  0  0  0
    8.3095   -0.0832   -4.3642 H   0  0  0  0  0
    8.4424    1.4838   -3.5426 H   0  0  0  0  0
    8.2520    2.6653   -5.7504 H   0  0  0  0  0
    8.0810    1.0752   -6.5411 H   0  0  0  0  0
   10.4665    1.8501   -4.9186 H   0  0  0  0  0
   13.9368    1.5976   -8.1441 H   0  0  0  0  0
    8.9928    1.9567   -8.2234 H   0  0  0  0  0
    9.0949    2.5088  -10.4881 H   0  0  0  0  0
   10.5091    2.3834  -11.4001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  4  22   1  24  -1  25   1  27  -1
M  END

>  <Chemical Name>
BRN 5836042

>  <PubChem CID>
3072504

>  <Formula>
C16H21N5O5S

>  <Molecular Weight>
395.434000

>  <IUPAC Name>
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitrobenzene-1,3-diamine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)N)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)N)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3

>  <InChI Key>
HAFSYIUXFNUVMN-UHFFFAOYSA-N

