
 BRN 5369860

 76 78  0  0  0  0  0  0  0  0999 V2000
    9.8165   -2.0136    0.6315 C   0  0  0  0  0
    9.2016   -3.3410    0.7327 N   0  0  0  0  0
    9.2442   -3.7958    2.1241 C   0  0  0  0  0
    7.8039   -3.3208    0.2580 C   0  0  0  0  0
    7.6856   -3.0348   -1.2024 C   0  0  0  0  0
    7.7832   -3.8169   -2.3334 C   0  0  0  0  0
    7.5617   -2.9563   -3.4362 C   0  0  0  0  0
    7.3561   -1.6929   -2.9186 C   0  0  0  0  0
    7.4129   -1.7445   -1.5537 O   0  0  0  0  0
    7.0646   -0.3516   -3.4864 C   0  0  0  0  0
    7.6215   -0.1471   -5.2111 S   0  0  0  0  0
    7.1325    1.6014   -5.4183 C   0  0  0  0  0
    7.5223    2.1779   -6.7878 C   0  0  0  0  0
    6.8732    1.4410   -7.8816 N   0  0  0  0  0
    7.1533    1.7327   -9.2273 C   0  0  0  0  0
    7.1235    0.6381  -10.1320 C   0  0  0  0  0
    7.3315    0.7564  -11.5262 C   0  0  0  0  0
    7.4300    2.0664  -12.0332 C   0  0  0  0  0
    7.4426    3.1852  -11.1966 C   0  0  0  0  0
    7.3165    2.9990   -9.8141 C   0  0  0  0  0
    7.3283    4.2165   -9.0388 N   0  0  0  0  0
    6.2668    4.8450   -8.9525 O   0  0  0  0  0
    8.4217    4.5720   -8.5752 O   0  0  0  0  0
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    6.8663    3.2674  -13.9185 O   0  0  0  0  0
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    8.1227   -2.5905  -13.0384 C   0  0  0  0  0
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    9.8948   -3.2212  -15.1207 C   0  0  0  0  0
    8.8110   -3.4527  -16.1058 C   0  0  0  0  0
    7.7247   -4.3038  -16.1351 C   0  0  0  0  0
    7.0776   -4.0845  -17.3734 C   0  0  0  0  0
    7.8080   -3.1185  -18.0332 C   0  0  0  0  0
    8.8713   -2.7374  -17.2661 O   0  0  0  0  0
    7.6791   -2.4796  -19.3770 C   0  0  0  0  0
    6.8815   -1.2434  -19.4349 N   0  0  0  0  0
    7.4929   -0.1542  -18.6756 C   0  0  0  0  0
    5.4898   -1.4406  -19.0457 C   0  0  0  0  0
    9.9187   -1.7013   -0.4130 H   0  0  0  0  0
   10.8334   -2.0286    1.0410 H   0  0  0  0  0
    9.2438   -1.2495    1.1703 H   0  0  0  0  0
   10.2793   -3.8500    2.4805 H   0  0  0  0  0
    8.8319   -4.8071    2.2135 H   0  0  0  0  0
    8.6838   -3.1336    2.7945 H   0  0  0  0  0
    7.2040   -2.6000    0.8293 H   0  0  0  0  0
    7.3530   -4.3077    0.4294 H   0  0  0  0  0
    7.9918   -4.8773   -2.3537 H   0  0  0  0  0
    7.5621   -3.2238   -4.4837 H   0  0  0  0  0
    7.5626    0.4108   -2.8773 H   0  0  0  0  0
    5.9853   -0.1726   -3.4418 H   0  0  0  0  0
    7.6166    2.1940   -4.6348 H   0  0  0  0  0
    6.0475    1.6716   -5.2844 H   0  0  0  0  0
    8.6115    2.1561   -6.9108 H   0  0  0  0  0
    7.1883    3.2172   -6.7749 H   0  0  0  0  0
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    7.5343    4.1881  -11.6116 H   0  0  0  0  0
    7.7679   -0.1665  -13.2632 H   0  0  0  0  0
    6.8989   -2.1412  -11.3185 H   0  0  0  0  0
    8.5731   -1.5651  -11.1860 H   0  0  0  0  0
    7.2730   -2.7072  -13.7179 H   0  0  0  0  0
    8.4097   -3.5727  -12.6507 H   0  0  0  0  0
   10.1028   -4.1336  -14.5522 H   0  0  0  0  0
   10.8189   -2.9605  -15.6490 H   0  0  0  0  0
    7.4389   -4.9996  -15.3594 H   0  0  0  0  0
    6.1901   -4.5742  -17.7496 H   0  0  0  0  0
    7.2424   -3.2101  -20.0708 H   0  0  0  0  0
    8.6810   -2.2773  -19.7767 H   0  0  0  0  0
    7.5018   -0.3412  -17.5964 H   0  0  0  0  0
    6.9480    0.7805  -18.8504 H   0  0  0  0  0
    8.5222    0.0200  -19.0090 H   0  0  0  0  0
    5.3743   -1.6691  -17.9808 H   0  0  0  0  0
    5.0342   -2.2503  -19.6267 H   0  0  0  0  0
    4.9056   -0.5383  -19.2598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
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  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
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 21 22  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
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 40 76  1  0  0  0
M  CHG  4  21   1  23  -1  24   1  26  -1
M  END

>  <Chemical Name>
BRN 5369860

>  <PubChem CID>
3071771

>  <Formula>
C26H36N6O6S2

>  <Molecular Weight>
592.730000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCCSCC3=CC=C(O3)CN(C)C

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCCSCC3=CC=C(O3)CN(C)C

>  <InChI Std. ID>
InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3

>  <InChI Key>
OVYGDFDMZNYEGZ-UHFFFAOYSA-N

