
 BRN 5841153

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.6861    7.3528   -4.9280 C   0  0  0  0  0
    0.8483    5.9249   -5.2137 N   0  0  0  0  0
    0.8462    5.7109   -6.6639 C   0  0  0  0  0
    2.1001    5.4420   -4.5976 C   0  0  0  0  0
    2.2951    3.9701   -4.7353 C   0  0  0  0  0
    1.5445    2.8701   -4.3754 C   0  0  0  0  0
    2.2833    1.7307   -4.7765 C   0  0  0  0  0
    3.4457    2.2042   -5.3488 C   0  0  0  0  0
    3.4526    3.5681   -5.3348 O   0  0  0  0  0
    4.6297    1.5541   -5.9586 C   0  0  0  0  0
    5.5925    0.6592   -4.6974 S   0  0  0  0  0
    7.0995    0.3129   -5.6583 C   0  0  0  0  0
    7.9345    1.5734   -5.9113 C   0  0  0  0  0
    9.1476    1.2585   -6.6580 N   0  0  0  0  0
    9.2209    1.0045   -8.0247 C   0  0  0  0  0
   10.3358    0.3604   -8.6171 C   0  0  0  0  0
   10.4458    0.2331  -10.0090 C   0  0  0  0  0
    9.4507    0.7813  -10.8277 C   0  0  0  0  0
    8.3346    1.4603  -10.3136 C   0  0  0  0  0
    8.2318    1.5024   -8.9060 C   0  0  0  0  0
    7.3109    1.9517  -11.1457 N   0  0  0  0  0
    6.4360    3.0193  -10.6583 C   0  0  0  0  0
    5.8816    3.8054  -11.8150 C   0  0  0  0  0
    6.2148    5.1475  -11.9818 C   0  0  0  0  0
    5.7592    5.9253  -12.9888 N   0  0  0  0  0
    4.9381    5.3388  -13.8843 C   0  0  0  0  0
    4.5469    4.0113  -13.8144 C   0  0  0  0  0
    5.0255    3.2359  -12.7621 C   0  0  0  0  0
    9.6475    0.6632  -12.2662 N   0  0  0  0  0
    9.8996   -0.4599  -12.7144 O   0  0  0  0  0
    9.5635    1.7062  -12.9325 O   0  0  0  0  0
   11.4107   -0.2377   -7.7966 N   0  0  0  0  0
   12.2963   -0.8709   -8.3921 O   0  0  0  0  0
   11.3712   -0.1002   -6.5659 O   0  0  0  0  0
    0.6454    7.5289   -3.8473 H   0  0  0  0  0
   -0.2583    7.7241   -5.3411 H   0  0  0  0  0
    1.5036    7.9533   -5.3444 H   0  0  0  0  0
   -0.0721    6.1122   -7.1079 H   0  0  0  0  0
    0.8563    4.6435   -6.9089 H   0  0  0  0  0
    1.7015    6.1882   -7.1556 H   0  0  0  0  0
    2.0804    5.6611   -3.5220 H   0  0  0  0  0
    2.9665    5.9739   -5.0129 H   0  0  0  0  0
    0.5794    2.8974   -3.8867 H   0  0  0  0  0
    2.0115    0.6927   -4.6532 H   0  0  0  0  0
    5.2501    2.3211   -6.4267 H   0  0  0  0  0
    4.3162    0.8533   -6.7387 H   0  0  0  0  0
    6.8255   -0.1870   -6.5923 H   0  0  0  0  0
    7.6973   -0.4029   -5.0814 H   0  0  0  0  0
    8.2406    2.0007   -4.9515 H   0  0  0  0  0
    7.3688    2.3618   -6.4169 H   0  0  0  0  0
    9.8462    0.7631   -6.0918 H   0  0  0  0  0
   11.2991   -0.2710  -10.4631 H   0  0  0  0  0
    7.3503    1.9752   -8.4787 H   0  0  0  0  0
    7.6510    2.1621  -12.0906 H   0  0  0  0  0
    6.9857    3.7026   -9.9988 H   0  0  0  0  0
    5.6068    2.5940  -10.0822 H   0  0  0  0  0
    6.8823    5.6566  -11.2912 H   0  0  0  0  0
    4.5932    5.9841  -14.6871 H   0  0  0  0  0
    3.8872    3.5914  -14.5650 H   0  0  0  0  0
    4.7374    2.1895  -12.6873 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  4  29   1  31  -1  32   1  34  -1
M  END

>  <Chemical Name>
BRN 5841153

>  <PubChem CID>
3072509

>  <Formula>
C22H26N6O5S

>  <Molecular Weight>
486.547000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NCC3=CN=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NCC3=CN=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3

>  <InChI Key>
NMIVJPRSJCLQCG-UHFFFAOYSA-N

