
 BRN 5838245

 57 58  0  0  0  0  0  0  0  0999 V2000
    2.9674   -6.7845   -6.6872 C   0  0  0  0  0
    2.8472   -6.5362   -5.2025 C   0  0  0  0  0
    3.0362   -7.4137   -4.2624 N   0  0  0  0  0
    3.4495   -8.6573   -4.6307 N   0  0  0  0  0
    3.4991   -9.6296   -3.5927 C   0  0  0  0  0
    4.3834  -10.7230   -3.5947 C   0  0  0  0  0
    4.3424  -11.6760   -2.5663 C   0  0  0  0  0
    3.3801  -11.5590   -1.5473 C   0  0  0  0  0
    2.4439  -10.5070   -1.5066 C   0  0  0  0  0
    2.5313   -9.5740   -2.5579 C   0  0  0  0  0
    1.4031  -10.4577   -0.5818 N   0  0  0  0  0
    0.5599   -9.2772   -0.3920 C   0  0  0  0  0
   -0.5652   -9.5681    0.6109 C   0  0  0  0  0
    0.0836   -9.8972    2.2859 S   0  0  0  0  0
   -1.4971  -10.2974    3.1006 C   0  0  0  0  0
   -1.3455  -10.5657    4.5540 C   0  0  0  0  0
   -0.3410  -11.0773    5.3512 C   0  0  0  0  0
   -0.8422  -11.0942    6.6743 C   0  0  0  0  0
   -2.1303  -10.6048    6.6109 C   0  0  0  0  0
   -2.4446  -10.2950    5.3196 O   0  0  0  0  0
   -3.1902  -10.3994    7.6436 C   0  0  0  0  0
   -3.6659   -9.0068    7.7476 N   0  0  0  0  0
   -4.8021   -8.9379    8.6672 C   0  0  0  0  0
   -2.6065   -8.1004    8.1922 C   0  0  0  0  0
    3.4186  -12.5727   -0.4965 N   0  0  0  0  0
    2.3504  -13.0808   -0.1312 O   0  0  0  0  0
    4.5357  -12.8687   -0.0480 O   0  0  0  0  0
    5.3859  -10.8972   -4.6562 N   0  0  0  0  0
    6.0154  -11.9651   -4.6820 O   0  0  0  0  0
    5.5516   -9.9725   -5.4658 O   0  0  0  0  0
    2.4511   -5.1412   -4.7823 C   0  0  0  0  0
    2.0065   -6.5565   -7.1583 H   0  0  0  0  0
    3.2328   -7.8133   -6.9325 H   0  0  0  0  0
    3.7273   -6.1149   -7.0995 H   0  0  0  0  0
    4.2888   -8.6891   -5.2275 H   0  0  0  0  0
    5.0423  -12.5115   -2.5516 H   0  0  0  0  0
    1.8143   -8.7572   -2.6084 H   0  0  0  0  0
    1.5495  -10.9820    0.2848 H   0  0  0  0  0
    0.0801   -9.0049   -1.3389 H   0  0  0  0  0
    1.1641   -8.4256   -0.0568 H   0  0  0  0  0
   -1.1389  -10.4409    0.2804 H   0  0  0  0  0
   -1.2384   -8.7065    0.6609 H   0  0  0  0  0
   -1.9290  -11.1799    2.6177 H   0  0  0  0  0
   -2.1820   -9.4553    2.9534 H   0  0  0  0  0
    0.6364  -11.3964    5.0157 H   0  0  0  0  0
   -0.3311  -11.4294    7.5654 H   0  0  0  0  0
   -2.8243  -10.7540    8.6165 H   0  0  0  0  0
   -4.0312  -11.0491    7.3674 H   0  0  0  0  0
   -5.2024   -7.9187    8.7101 H   0  0  0  0  0
   -4.5307   -9.2445    9.6842 H   0  0  0  0  0
   -5.6205   -9.5792    8.3210 H   0  0  0  0  0
   -1.7888   -8.0559    7.4653 H   0  0  0  0  0
   -2.1928   -8.3922    9.1643 H   0  0  0  0  0
   -2.9902   -7.0771    8.2779 H   0  0  0  0  0
    1.4740   -4.8980   -5.2077 H   0  0  0  0  0
    3.1933   -4.4287   -5.1523 H   0  0  0  0  0
    2.3964   -5.0649   -3.6927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 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  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
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  CHG  4  25   1  27  -1  28   1  30  -1
M  END

>  <Chemical Name>
BRN 5838245

>  <PubChem CID>
3072512

>  <Formula>
C19H26N6O5S

>  <Molecular Weight>
450.514000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=NNC1=C(C=C(C(=C1)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])C

>  <Isomeric SMILES>
CC(=NNC1=C(C=C(C(=C1)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])C

>  <InChI Std. ID>
InChI=1S/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3

>  <InChI Key>
FXEKYXNHJDVDPK-UHFFFAOYSA-N

