
 BRN 5837330

 57 58  0  0  0  0  0  0  0  0999 V2000
    1.6427    1.7500   -4.5050 C   0  0  0  0  0
    2.9704    1.4367   -3.8322 C   0  0  0  0  0
    3.4504    2.6145   -2.9857 C   0  0  0  0  0
    4.7090    2.2690   -2.3214 N   0  0  0  0  0
    5.3693    3.2524   -1.5559 C   0  0  0  0  0
    4.6409    4.2584   -0.8807 C   0  0  0  0  0
    5.2334    5.2687   -0.0946 C   0  0  0  0  0
    6.6207    5.1483    0.1327 C   0  0  0  0  0
    7.3809    4.1245   -0.4464 C   0  0  0  0  0
    6.7509    3.1932   -1.2799 C   0  0  0  0  0
    7.5851    2.1452   -1.8632 N   0  0  0  0  0
    8.5025    1.6899   -1.1635 O   0  0  0  0  0
    7.3420    1.7939   -3.0282 O   0  0  0  0  0
    7.3213    6.0891    1.0076 N   0  0  0  0  0
    8.2341    5.6342    1.7136 O   0  0  0  0  0
    6.9793    7.2797    0.9705 O   0  0  0  0  0
    4.4572    6.2446    0.5491 N   0  0  0  0  0
    3.0995    6.5666    0.0989 C   0  0  0  0  0
    2.7907    8.0617    0.2686 C   0  0  0  0  0
    3.9769    9.1724   -0.5821 S   0  0  0  0  0
    3.7305    8.6306   -2.3015 C   0  0  0  0  0
    4.6603    9.3118   -3.2330 C   0  0  0  0  0
    4.7728   10.6026   -3.7045 C   0  0  0  0  0
    5.8354   10.5944   -4.6408 C   0  0  0  0  0
    6.3080    9.2980   -4.6896 C   0  0  0  0  0
    5.6040    8.5200   -3.8174 O   0  0  0  0  0
    7.4043    8.6485   -5.4744 C   0  0  0  0  0
    7.1467    7.2427   -5.8483 N   0  0  0  0  0
    5.9988    7.1190   -6.7474 C   0  0  0  0  0
    8.3373    6.6703   -6.4789 C   0  0  0  0  0
    1.2950    0.8879   -5.0822 H   0  0  0  0  0
    1.7410    2.6003   -5.1878 H   0  0  0  0  0
    0.8747    1.9940   -3.7635 H   0  0  0  0  0
    3.7171    1.1902   -4.5963 H   0  0  0  0  0
    2.8556    0.5475   -3.2006 H   0  0  0  0  0
    2.6746    2.8391   -2.2460 H   0  0  0  0  0
    3.5928    3.4949   -3.6245 H   0  0  0  0  0
    5.3587    1.8207   -2.9805 H   0  0  0  0  0
    3.5597    4.2460   -0.9623 H   0  0  0  0  0
    8.4521    4.0539   -0.2486 H   0  0  0  0  0
    5.0074    7.0988    0.7284 H   0  0  0  0  0
    2.3882    5.9854    0.6976 H   0  0  0  0  0
    2.9281    6.2930   -0.9464 H   0  0  0  0  0
    2.8194    8.3216    1.3322 H   0  0  0  0  0
    1.7815    8.2816   -0.0944 H   0  0  0  0  0
    2.6971    8.8424   -2.5942 H   0  0  0  0  0
    3.8904    7.5519   -2.3771 H   0  0  0  0  0
    4.1586   11.4426   -3.4112 H   0  0  0  0  0
    6.2109   11.4303   -5.2141 H   0  0  0  0  0
    8.3051    8.6937   -4.8486 H   0  0  0  0  0
    7.6083    9.2491   -6.3708 H   0  0  0  0  0
    5.0737    7.4544   -6.2671 H   0  0  0  0  0
    5.8348    6.0678   -7.0126 H   0  0  0  0  0
    6.1338    7.6885   -7.6739 H   0  0  0  0  0
    9.1967    6.7195   -5.8015 H   0  0  0  0  0
    8.6011    7.1866   -7.4089 H   0  0  0  0  0
    8.1801    5.6098   -6.7063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  CHG  4  11   1  13  -1  14   1  16  -1
M  END

>  <Chemical Name>
BRN 5837330

>  <PubChem CID>
3072506

>  <Formula>
C19H27N5O5S

>  <Molecular Weight>
437.515000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

>  <Isomeric SMILES>
CCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

>  <InChI Std. ID>
InChI=1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3

>  <InChI Key>
JONYPUKQVRMTRD-UHFFFAOYSA-N

