
 N,N'-Bis[2-[[5-(dimethylaminomethyl)-2-furanyl]methylthio]ethyl]-1-nitroethene-1,2-diamine

 68 69  0  0  0  0  0  0  0  0999 V2000
   -1.3155   -0.5167   -4.1758 C   0  0  0  0  0
    0.0523   -0.4651   -3.6578 N   0  0  0  0  0
    0.0674    0.2096   -2.3590 C   0  0  0  0  0
    0.6116   -1.8299   -3.5860 C   0  0  0  0  0
    2.0424   -1.8691   -3.1652 C   0  0  0  0  0
    2.6610   -2.0682   -1.9464 C   0  0  0  0  0
    4.0523   -1.9711   -2.1821 C   0  0  0  0  0
    4.2033   -1.7344   -3.5328 C   0  0  0  0  0
    2.9812   -1.6891   -4.1383 O   0  0  0  0  0
    5.3835   -1.5460   -4.4089 C   0  0  0  0  0
    5.9992    0.1643   -4.3113 S   0  0  0  0  0
    7.3249    0.0292   -5.5499 C   0  0  0  0  0
    8.0283    1.3736   -5.7495 C   0  0  0  0  0
    9.1657    1.2268   -6.6607 N   0  0  0  0  0
    9.0402    1.1500   -8.0462 C   0  0  0  0  0
   10.0478    1.1975   -8.9479 C   0  0  0  0  0
   11.3874    1.2565   -8.5156 N   0  0  0  0  0
   12.5766    1.0318   -9.3306 C   0  0  0  0  0
   12.9766    2.3033  -10.0838 C   0  0  0  0  0
   14.4952    2.0299  -11.0482 S   0  0  0  0  0
   14.6272    3.6843  -11.7928 C   0  0  0  0  0
   15.7999    3.7652  -12.6962 C   0  0  0  0  0
   15.9882    3.4578  -14.0278 C   0  0  0  0  0
   17.3355    3.7711  -14.3218 C   0  0  0  0  0
   17.8972    4.2327  -13.1488 C   0  0  0  0  0
   16.9558    4.2529  -12.1608 O   0  0  0  0  0
   19.2649    4.7130  -12.7917 C   0  0  0  0  0
   20.1599    3.6470  -12.2986 N   0  0  0  0  0
   20.4305    2.6343  -13.3197 C   0  0  0  0  0
   21.4187    4.2333  -11.8358 C   0  0  0  0  0
    9.5802    1.1421  -10.3760 N   0  0  0  0  0
    8.4135    1.4802  -10.6308 O   0  0  0  0  0
   10.3988    0.7720  -11.2279 O   0  0  0  0  0
   -1.3353   -0.9668   -5.1748 H   0  0  0  0  0
   -1.7263    0.4935   -4.2818 H   0  0  0  0  0
   -1.9824   -1.0923   -3.5238 H   0  0  0  0  0
   -0.4062    1.1957   -2.4312 H   0  0  0  0  0
    1.0911    0.3974   -2.0207 H   0  0  0  0  0
   -0.4574   -0.3658   -1.5874 H   0  0  0  0  0
    0.5469   -2.2961   -4.5779 H   0  0  0  0  0
    0.0176   -2.4559   -2.9060 H   0  0  0  0  0
    2.1628   -2.2388   -1.0033 H   0  0  0  0  0
    4.8505   -2.0527   -1.4578 H   0  0  0  0  0
    5.1228   -1.7772   -5.4472 H   0  0  0  0  0
    6.1830   -2.2269   -4.0993 H   0  0  0  0  0
    6.8941   -0.3144   -6.4962 H   0  0  0  0  0
    8.0458   -0.7238   -5.2129 H   0  0  0  0  0
    8.4133    1.7398   -4.7903 H   0  0  0  0  0
    7.3368    2.1318   -6.1363 H   0  0  0  0  0
    9.9936    1.7466   -6.3680 H   0  0  0  0  0
    8.0001    1.0435   -8.3548 H   0  0  0  0  0
   11.4622    0.8655   -7.5781 H   0  0  0  0  0
   12.4386    0.1742   -9.9979 H   0  0  0  0  0
   13.3899    0.7564   -8.6471 H   0  0  0  0  0
   13.1533    3.1150   -9.3694 H   0  0  0  0  0
   12.1803    2.6253  -10.7609 H   0  0  0  0  0
   14.7108    4.4318  -10.9973 H   0  0  0  0  0
   13.7140    3.8919  -12.3603 H   0  0  0  0  0
   15.2436    3.0519  -14.6982 H   0  0  0  0  0
   17.8462    3.6564  -15.2675 H   0  0  0  0  0
   19.1513    5.4753  -12.0104 H   0  0  0  0  0
   19.7080    5.2202  -13.6602 H   0  0  0  0  0
   19.5261    2.0724  -13.5724 H   0  0  0  0  0
   21.1456    1.8915  -12.9467 H   0  0  0  0  0
   20.8406    3.0710  -14.2376 H   0  0  0  0  0
   21.2385    4.9499  -11.0265 H   0  0  0  0  0
   21.9550    4.7481  -12.6411 H   0  0  0  0  0
   22.0767    3.4595  -11.4243 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 31  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
N,N'-Bis[2-[[5-(dimethylaminomethyl)-2-furanyl]methylthio]ethyl]-1-nitroethene-1,2-diamine

>  <PubChem CID>
44268378

>  <Formula>
C22H35N5O4S2

>  <Molecular Weight>
497.673000

>  <IUPAC Name>
(Z)-N,N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-nitroethene-1,2-diamine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC=C(NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCN/C=C(/NCCSCC2=CC=C(O2)CN(C)C)\[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H35N5O4S2/c1-25(2)14-18-5-7-20(30-18)16-32-11-9-23-13-22(27(28)29)24-10-12-33-17-21-8-6-19(31-21)15-26(3)4/h5-8,13,23-24H,9-12,14-17H2,1-4H3/b22-13-

>  <InChI Key>
ARSAQZQCCQIFRU-XKZIYDEJSA-N

