
 BRN 5834442

 46 47  0  0  0  0  0  0  0  0999 V2000
   13.0075   -1.8942   -0.4477 C   0  0  0  0  0
   11.6926   -1.2533   -0.3566 N   0  0  0  0  0
   11.8695    0.1997   -0.2746 C   0  0  0  0  0
   10.8783   -1.6380   -1.5279 C   0  0  0  0  0
    9.4560   -1.1848   -1.4560 C   0  0  0  0  0
    8.2588   -1.8379   -1.2411 C   0  0  0  0  0
    7.2415   -0.8551   -1.3265 C   0  0  0  0  0
    7.8771    0.3406   -1.5842 C   0  0  0  0  0
    9.2206    0.1385   -1.6912 O   0  0  0  0  0
    7.4136    1.7369   -1.7612 C   0  0  0  0  0
    6.8478    2.0658   -3.4613 S   0  0  0  0  0
    8.4085    1.7417   -4.3505 C   0  0  0  0  0
    8.2581    2.0578   -5.8422 C   0  0  0  0  0
    9.5024    1.7165   -6.5490 N   0  0  0  0  0
    9.5221    1.7502   -7.9551 C   0  0  0  0  0
   10.3890    0.9303   -8.7298 C   0  0  0  0  0
   10.4810    1.0688  -10.1281 C   0  0  0  0  0
    9.7099    2.0400  -10.7659 C   0  0  0  0  0
    8.8585    2.8706  -10.0390 C   0  0  0  0  0
    8.7851    2.7306   -8.6486 C   0  0  0  0  0
    9.8037    2.2011  -12.2147 N   0  0  0  0  0
    8.7906    2.5885  -12.8110 O   0  0  0  0  0
   10.8903    1.9378  -12.7462 O   0  0  0  0  0
   11.1986   -0.1310   -8.1046 N   0  0  0  0  0
   12.1060   -0.6347   -8.7832 O   0  0  0  0  0
   10.9142   -0.4885   -6.9504 O   0  0  0  0  0
   12.9063   -2.9850   -0.4504 H   0  0  0  0  0
   13.6212   -1.6417    0.4246 H   0  0  0  0  0
   13.5528   -1.5937   -1.3501 H   0  0  0  0  0
   12.5827    0.4625    0.5147 H   0  0  0  0  0
   10.9346    0.6988    0.0003 H   0  0  0  0  0
   12.2348    0.6282   -1.2162 H   0  0  0  0  0
   10.8604   -2.7349   -1.5990 H   0  0  0  0  0
   11.3274   -1.2725   -2.4598 H   0  0  0  0  0
    8.1382   -2.8953   -1.0501 H   0  0  0  0  0
    6.1762   -0.9985   -1.2124 H   0  0  0  0  0
    8.2068    2.4481   -1.5059 H   0  0  0  0  0
    6.5768    1.9354   -1.0834 H   0  0  0  0  0
    8.6786    0.6878   -4.2342 H   0  0  0  0  0
    9.2086    2.3530   -3.9185 H   0  0  0  0  0
    8.0394    3.1250   -5.9594 H   0  0  0  0  0
    7.4293    1.4757   -6.2643 H   0  0  0  0  0
    9.8991    0.8362   -6.1940 H   0  0  0  0  0
   11.1411    0.4280  -10.7115 H   0  0  0  0  0
    8.2667    3.6413  -10.5302 H   0  0  0  0  0
    8.1467    3.4288   -8.1116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  4  21   1  23  -1  24   1  26  -1
M  END

>  <Chemical Name>
BRN 5834442

>  <PubChem CID>
3072501

>  <Formula>
C16H20N4O5S

>  <Molecular Weight>
380.419000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,4-dinitroaniline

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3

>  <InChI Key>
GWLYGKHENDIOMW-UHFFFAOYSA-N

