
 BRN 5829247

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.6335   -1.6794    2.2759 C   0  0  0  0  0
    3.4890   -0.4948    2.1326 N   0  0  0  0  0
    4.6831   -0.6631    2.9657 C   0  0  0  0  0
    3.8376   -0.3149    0.7078 C   0  0  0  0  0
    4.6184    0.9264    0.4227 C   0  0  0  0  0
    4.6277    2.2020    0.9495 C   0  0  0  0  0
    5.6291    2.9197    0.2522 C   0  0  0  0  0
    6.1448    2.0524   -0.6904 C   0  0  0  0  0
    5.5387    0.8356   -0.5817 O   0  0  0  0  0
    7.1904    2.1837   -1.7338 C   0  0  0  0  0
    6.4981    2.5396   -3.3852 S   0  0  0  0  0
    5.7009    4.1406   -3.0368 C   0  0  0  0  0
    5.0921    4.7495   -4.3062 C   0  0  0  0  0
    4.4289    6.0325   -4.0237 N   0  0  0  0  0
    5.1591    7.1372   -3.5622 C   0  0  0  0  0
    4.6218    8.1197   -2.6890 C   0  0  0  0  0
    5.3775    9.2407   -2.2995 C   0  0  0  0  0
    6.6636    9.4007   -2.7869 C   0  0  0  0  0
    7.2126    8.4778   -3.6602 C   0  0  0  0  0
    6.4613    7.3670   -4.0522 C   0  0  0  0  0
    7.3845   10.4649   -2.4135 F   0  0  0  0  0
    3.2732    7.9907   -2.1081 N   0  0  0  0  0
    2.8659    8.9121   -1.3862 O   0  0  0  0  0
    2.6230    6.9579   -2.3410 O   0  0  0  0  0
    1.7125   -1.5695    1.6930 H   0  0  0  0  0
    2.3294   -1.8114    3.3204 H   0  0  0  0  0
    3.1408   -2.5954    1.9492 H   0  0  0  0  0
    4.3963   -0.8142    4.0129 H   0  0  0  0  0
    5.3101    0.2340    2.9548 H   0  0  0  0  0
    5.2923   -1.5156    2.6492 H   0  0  0  0  0
    2.9133   -0.2475    0.1183 H   0  0  0  0  0
    4.3908   -1.1884    0.3371 H   0  0  0  0  0
    4.0000    2.5547    1.7568 H   0  0  0  0  0
    5.9259    3.9473    0.4041 H   0  0  0  0  0
    7.7597    1.2517   -1.8057 H   0  0  0  0  0
    7.9036    2.9722   -1.4700 H   0  0  0  0  0
    6.4547    4.8117   -2.6105 H   0  0  0  0  0
    4.9075    4.0034   -2.2984 H   0  0  0  0  0
    4.3248    4.0716   -4.7007 H   0  0  0  0  0
    5.8353    4.8617   -5.1030 H   0  0  0  0  0
    3.5459    5.8996   -3.5198 H   0  0  0  0  0
    4.9874    9.9961   -1.6193 H   0  0  0  0  0
    8.2165    8.6289   -4.0447 H   0  0  0  0  0
    6.9143    6.6875   -4.7696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
BRN 5829247

>  <PubChem CID>
3072503

>  <Formula>
C16H20FN3O3S

>  <Molecular Weight>
353.412000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3

>  <InChI Key>
NEZXWTGSAGKVIL-UHFFFAOYSA-N

