
 BDBM50005504

 68 69  0  0  0  0  0  0  0  0999 V2000
    8.9171   -7.3872   -6.2789 C   0  0  0  0  0
    9.9382   -8.1055   -5.5088 N   0  0  0  0  0
   10.3495   -9.3034   -6.2434 C   0  0  0  0  0
   11.1172   -7.2526   -5.2493 C   0  0  0  0  0
   10.8100   -6.0977   -4.3568 C   0  0  0  0  0
   10.8009   -5.9220   -2.9888 C   0  0  0  0  0
   10.3763   -4.5901   -2.7578 C   0  0  0  0  0
   10.1491   -4.0332   -3.9987 C   0  0  0  0  0
   10.4374   -4.9408   -4.9742 O   0  0  0  0  0
    9.6046   -2.7398   -4.4705 C   0  0  0  0  0
   10.6565   -1.3298   -4.0103 S   0  0  0  0  0
    9.6973    0.0167   -4.7906 C   0  0  0  0  0
    9.7211   -0.0741   -6.3219 C   0  0  0  0  0
    8.9394    1.0050   -6.9474 N   0  0  0  0  0
    8.8633    0.8271   -8.4165 C   0  0  0  0  0
   10.2007    1.0386   -9.0826 C   0  0  0  0  0
   10.9732    2.0727   -9.1693 N   0  0  0  0  0
   10.5226    3.3284   -8.5622 C   0  0  0  0  0
   11.4508    3.7047   -7.4059 C   0  0  0  0  0
   10.8071    5.1884   -6.5714 S   0  0  0  0  0
   12.1028    5.3881   -5.3034 C   0  0  0  0  0
   11.7900    6.5535   -4.4363 C   0  0  0  0  0
   10.7386    6.8536   -3.5943 C   0  0  0  0  0
   10.9823    8.1544   -3.0967 C   0  0  0  0  0
   12.1907    8.5596   -3.6261 C   0  0  0  0  0
   12.6886    7.5802   -4.4390 O   0  0  0  0  0
   12.9960    9.8144   -3.5289 C   0  0  0  0  0
   13.6043   10.1019   -2.2183 N   0  0  0  0  0
   12.6303   10.4347   -1.1869 C   0  0  0  0  0
   14.5117    9.0462   -1.7793 C   0  0  0  0  0
   10.7787   -0.1341   -9.7685 N   0  0  0  0  0
   10.4803   -1.2456   -9.3037 O   0  0  0  0  0
   11.4763    0.0582  -10.7737 O   0  0  0  0  0
    8.4923   -6.5580   -5.7039 H   0  0  0  0  0
    8.0745   -8.0490   -6.5105 H   0  0  0  0  0
    9.3102   -6.9929   -7.2233 H   0  0  0  0  0
    9.4909   -9.9620   -6.4171 H   0  0  0  0  0
   11.0738   -9.8836   -5.6614 H   0  0  0  0  0
   10.7987   -9.0609   -7.2136 H   0  0  0  0  0
   11.5554   -6.8906   -6.1887 H   0  0  0  0  0
   11.8914   -7.8510   -4.7512 H   0  0  0  0  0
   11.0469   -6.6735   -2.2521 H   0  0  0  0  0
   10.2264   -4.1020   -1.8047 H   0  0  0  0  0
    8.6046   -2.5900   -4.0519 H   0  0  0  0  0
    9.5115   -2.7828   -5.5587 H   0  0  0  0  0
   10.1405    0.9660   -4.4694 H   0  0  0  0  0
    8.6718   -0.0117   -4.4068 H   0  0  0  0  0
    9.3021   -1.0286   -6.6509 H   0  0  0  0  0
   10.7620   -0.0187   -6.6607 H   0  0  0  0  0
    7.9892    0.9919   -6.5708 H   0  0  0  0  0
    8.1778    1.5833   -8.8169 H   0  0  0  0  0
    8.4161   -0.1409   -8.6654 H   0  0  0  0  0
    9.4814    3.2965   -8.2279 H   0  0  0  0  0
   10.5655    4.1037   -9.3372 H   0  0  0  0  0
   12.4577    3.9072   -7.7858 H   0  0  0  0  0
   11.5149    2.8839   -6.6839 H   0  0  0  0  0
   13.0673    5.5280   -5.8019 H   0  0  0  0  0
   12.1558    4.4808   -4.6932 H   0  0  0  0  0
    9.8821    6.2233   -3.3999 H   0  0  0  0  0
   10.3511    8.7310   -2.4361 H   0  0  0  0  0
   12.3646   10.6613   -3.8273 H   0  0  0  0  0
   13.7980    9.7843   -4.2785 H   0  0  0  0  0
   11.9514   11.2238   -1.5294 H   0  0  0  0  0
   13.1395   10.8282   -0.2999 H   0  0  0  0  0
   12.0325    9.5743   -0.8703 H   0  0  0  0  0
   15.2829    8.8587   -2.5345 H   0  0  0  0  0
   13.9947    8.1036   -1.5684 H   0  0  0  0  0
   15.0369    9.3518   -0.8670 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  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 31  1  0  0  0
 16 17  2  0  0  0
 17 18  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>
BDBM50005504

>  <PubChem CID>
91928727

>  <Formula>
C22H35N5O4S2

>  <Molecular Weight>
497.673000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylimino]-2-nitroethanamine

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNCC(=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/h5-8,23H,9-17H2,1-4H3

>  <InChI Key>
JEBFKPNZVWPIMY-UHFFFAOYSA-N

