
 BRN 5837136

 50 51  0  0  0  0  0  0  0  0999 V2000
    7.4051    4.2762    2.2610 C   0  0  0  0  0
    7.7696    3.1405    1.4113 N   0  0  0  0  0
    8.9926    2.5165    1.9174 C   0  0  0  0  0
    6.6421    2.1896    1.3461 C   0  0  0  0  0
    6.8535    1.0711    0.3799 C   0  0  0  0  0
    7.3364   -0.2149    0.5149 C   0  0  0  0  0
    7.2903   -0.7989   -0.7728 C   0  0  0  0  0
    6.7767    0.1624   -1.6191 C   0  0  0  0  0
    6.4879    1.2948   -0.9153 O   0  0  0  0  0
    6.4962    0.1848   -3.0763 C   0  0  0  0  0
    7.5008    1.4064   -3.9839 S   0  0  0  0  0
    9.1653    0.7821   -3.5844 C   0  0  0  0  0
   10.2480    1.7082   -4.1465 C   0  0  0  0  0
   11.5734    1.1341   -3.8976 N   0  0  0  0  0
   12.2431    0.3027   -4.7971 C   0  0  0  0  0
   11.6054   -0.2387   -5.9330 C   0  0  0  0  0
   12.2437   -1.1126   -6.8452 C   0  0  0  0  0
   13.5526   -1.5195   -6.5279 C   0  0  0  0  0
   14.2129   -1.0628   -5.3829 C   0  0  0  0  0
   13.5499   -0.1628   -4.5365 C   0  0  0  0  0
   14.2673    0.2724   -3.3410 N   0  0  0  0  0
   14.9161   -0.5839   -2.7256 O   0  0  0  0  0
   14.2069    1.4752   -3.0405 O   0  0  0  0  0
   14.2694   -2.4483   -7.3971 N   0  0  0  0  0
   15.0038   -3.2844   -6.8552 O   0  0  0  0  0
   14.1119   -2.3227   -8.6211 O   0  0  0  0  0
   11.5392   -1.6696   -7.9529 N   0  0  0  0  0
   10.2802   -1.1494   -8.2973 N   0  0  0  0  0
    6.5244    4.7920    1.8625 H   0  0  0  0  0
    8.2134    5.0158    2.2864 H   0  0  0  0  0
    7.1886    3.9682    3.2908 H   0  0  0  0  0
    9.7932    3.2593    2.0134 H   0  0  0  0  0
    9.3705    1.7613    1.2209 H   0  0  0  0  0
    8.8440    2.0474    2.8967 H   0  0  0  0  0
    5.7376    2.7264    1.0296 H   0  0  0  0  0
    6.4273    1.7741    2.3394 H   0  0  0  0  0
    7.6905   -0.6654    1.4314 H   0  0  0  0  0
    7.6040   -1.7950   -1.0526 H   0  0  0  0  0
    5.4411    0.4275   -3.2399 H   0  0  0  0  0
    6.6704   -0.8029   -3.5166 H   0  0  0  0  0
    9.2648   -0.2282   -3.9938 H   0  0  0  0  0
    9.2923    0.7200   -2.4990 H   0  0  0  0  0
   10.1984    2.6704   -3.6210 H   0  0  0  0  0
   10.1011    1.9363   -5.2083 H   0  0  0  0  0
   12.1938    1.7814   -3.3984 H   0  0  0  0  0
   10.5782    0.0415   -6.1451 H   0  0  0  0  0
   15.2211   -1.4011   -5.1487 H   0  0  0  0  0
   12.1858   -1.8267   -8.7459 H   0  0  0  0  0
    9.5730   -1.5033   -7.6454 H   0  0  0  0  0
    9.9828   -1.5094   -9.2095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  CHG  4  21   1  23  -1  24   1  26  -1
M  END

>  <Chemical Name>
BRN 5837136

>  <PubChem CID>
5747382

>  <Formula>
C16H22N6O5S

>  <Molecular Weight>
410.449000

>  <IUPAC Name>
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-hydrazinyl-2,4-dinitroaniline

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C16H22N6O5S/c1-20(2)9-11-3-4-12(27-11)10-28-6-5-18-13-7-14(19-17)16(22(25)26)8-15(13)21(23)24/h3-4,7-8,18-19H,5-6,9-10,17H2,1-2H3

>  <InChI Key>
PJCKCTODZPQSKT-UHFFFAOYSA-N

