
 BRN 5357514

 67 68  0  0  0  0  0  0  0  0999 V2000
    3.8167   -2.4991    1.9125 C   0  0  0  0  0
    4.1755   -1.2883    1.1734 N   0  0  0  0  0
    3.0127   -0.4061    1.0685 C   0  0  0  0  0
    5.3224   -0.6256    1.8252 C   0  0  0  0  0
    5.8449    0.5506    1.0689 C   0  0  0  0  0
    5.6295    1.9105    1.1742 C   0  0  0  0  0
    6.4028    2.5201    0.1591 C   0  0  0  0  0
    7.0561    1.4976   -0.4994 C   0  0  0  0  0
    6.7342    0.2983    0.0654 O   0  0  0  0  0
    8.0019    1.4627   -1.6405 C   0  0  0  0  0
    7.1088    1.5617   -3.2226 S   0  0  0  0  0
    8.5324    1.4268   -4.3438 C   0  0  0  0  0
    8.0484    1.3811   -5.7911 C   0  0  0  0  0
    9.2289    1.3210   -6.7637 C   0  0  0  0  0
    8.7444    1.2762   -8.2129 C   0  0  0  0  0
    9.9159    1.2484   -9.1957 C   0  0  0  0  0
    9.4174    1.2377  -10.6429 C   0  0  0  0  0
   10.5836    1.2048  -11.6268 C   0  0  0  0  0
    9.9467    1.2587  -13.3287 S   0  0  0  0  0
   11.5202    1.0399  -14.2145 C   0  0  0  0  0
   11.2936    1.0023  -15.6800 C   0  0  0  0  0
   11.1525    1.9810  -16.6423 C   0  0  0  0  0
   10.9546    1.3080  -17.8702 C   0  0  0  0  0
   10.9707   -0.0425  -17.5851 C   0  0  0  0  0
   11.2036   -0.2331  -16.2533 O   0  0  0  0  0
   10.8102   -1.2650  -18.4263 C   0  0  0  0  0
    9.4210   -1.7616  -18.4952 N   0  0  0  0  0
    8.5219   -0.8041  -19.1401 C   0  0  0  0  0
    9.3857   -3.0376  -19.2118 C   0  0  0  0  0
    4.6621   -3.1956    1.9497 H   0  0  0  0  0
    2.9990   -3.0293    1.4120 H   0  0  0  0  0
    3.5052   -2.2784    2.9404 H   0  0  0  0  0
    2.1604   -0.9416    0.6338 H   0  0  0  0  0
    3.2100    0.4340    0.3942 H   0  0  0  0  0
    2.7050   -0.0092    2.0422 H   0  0  0  0  0
    6.1461   -1.3450    1.9204 H   0  0  0  0  0
    5.0600   -0.3127    2.8442 H   0  0  0  0  0
    4.9748    2.3954    1.8846 H   0  0  0  0  0
    6.4691    3.5723   -0.0771 H   0  0  0  0  0
    8.5899    0.5396   -1.6150 H   0  0  0  0  0
    8.6934    2.3094   -1.5712 H   0  0  0  0  0
    9.0935    0.5166   -4.1071 H   0  0  0  0  0
    9.1864    2.2912   -4.1886 H   0  0  0  0  0
    7.4447    2.2692   -6.0159 H   0  0  0  0  0
    7.4091    0.5027   -5.9453 H   0  0  0  0  0
    9.8391    0.4350   -6.5512 H   0  0  0  0  0
    9.8696    2.1991   -6.6171 H   0  0  0  0  0
    8.1163    2.1523   -8.4167 H   0  0  0  0  0
    8.1180    0.3882   -8.3636 H   0  0  0  0  0
   10.5328    0.3612   -9.0094 H   0  0  0  0  0
   10.5529    2.1267   -9.0339 H   0  0  0  0  0
    8.8023    2.1301  -10.8147 H   0  0  0  0  0
    8.7736    0.3621  -10.7949 H   0  0  0  0  0
   11.1668    0.2889  -11.4874 H   0  0  0  0  0
   11.2407    2.0660  -11.4691 H   0  0  0  0  0
   11.9976    0.1128  -13.8830 H   0  0  0  0  0
   12.1856    1.8741  -13.9669 H   0  0  0  0  0
   11.1762    3.0483  -16.4712 H   0  0  0  0  0
   10.7953    1.7483  -18.8438 H   0  0  0  0  0
   11.4493   -2.0471  -17.9932 H   0  0  0  0  0
   11.2007   -1.0655  -19.4336 H   0  0  0  0  0
    8.4101    0.1036  -18.5392 H   0  0  0  0  0
    7.5141   -1.2239  -19.2336 H   0  0  0  0  0
    8.8676   -0.5215  -20.1415 H   0  0  0  0  0
   10.0076   -3.7837  -18.7059 H   0  0  0  0  0
    9.7344   -2.9396  -20.2459 H   0  0  0  0  0
    8.3677   -3.4418  -19.2289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
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 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
M  END

>  <Chemical Name>
BRN 5357514

>  <PubChem CID>
3071776

>  <Formula>
C23H38N2O2S2

>  <Molecular Weight>
438.689000

>  <IUPAC Name>
1-[5-[7-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]heptylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCCCCCCSCC2=CC=C(O2)CN(C)C

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCCCCCCSCC2=CC=C(O2)CN(C)C

>  <InChI Std. ID>
InChI=1S/C23H38N2O2S2/c1-24(2)16-20-10-12-22(26-20)18-28-14-8-6-5-7-9-15-29-19-23-13-11-21(27-23)17-25(3)4/h10-13H,5-9,14-19H2,1-4H3

>  <InChI Key>
NOWQNKKWTMXZLC-UHFFFAOYSA-N

