
 BRN 5841483

 59 61  0  0  0  0  0  0  0  0999 V2000
   -1.1251   -0.4846   -6.4718 C   0  0  0  0  0
   -0.0099   -0.3914   -5.5279 N   0  0  0  0  0
   -0.4341    0.3339   -4.3294 C   0  0  0  0  0
    0.4868   -1.7454   -5.2110 C   0  0  0  0  0
    1.7083   -1.7522   -4.3526 C   0  0  0  0  0
    1.9042   -1.8550   -2.9899 C   0  0  0  0  0
    3.3023   -1.8049   -2.7792 C   0  0  0  0  0
    3.8796   -1.6929   -4.0267 C   0  0  0  0  0
    2.9121   -1.6704   -4.9889 O   0  0  0  0  0
    5.2813   -1.6340   -4.5013 C   0  0  0  0  0
    5.9035    0.0771   -4.5227 S   0  0  0  0  0
    7.3425   -0.2041   -5.5979 C   0  0  0  0  0
    8.1258    1.0866   -5.8485 C   0  0  0  0  0
    9.1661    0.8402   -6.8456 N   0  0  0  0  0
    9.0127    1.0087   -8.2200 C   0  0  0  0  0
   10.0734    0.7573   -9.1229 C   0  0  0  0  0
    9.9224    0.8823  -10.5117 C   0  0  0  0  0
    8.6706    1.2386  -11.0171 C   0  0  0  0  0
    7.5591    1.4393  -10.1876 C   0  0  0  0  0
    7.7589    1.3025   -8.7969 C   0  0  0  0  0
    6.2473    1.6682  -10.6468 N   0  0  0  0  0
    5.4702    0.9906  -11.6174 C   0  0  0  0  0
    4.4826    1.7521  -12.2713 C   0  0  0  0  0
    3.6825    1.2028  -13.2756 C   0  0  0  0  0
    3.8555   -0.1231  -13.6533 C   0  0  0  0  0
    4.8239   -0.8998  -13.0199 C   0  0  0  0  0
    5.6300   -0.3559  -12.0041 C   0  0  0  0  0
    6.5442   -1.2441  -11.3436 C   0  0  0  0  0
    7.2816   -1.9592  -10.8040 N   0  0  0  0  0
    8.5804    1.4968  -12.4406 N   0  0  0  0  0
    8.7730    0.5381  -13.1998 O   0  0  0  0  0
    8.3799    2.6677  -12.7896 O   0  0  0  0  0
   11.3932    0.3566   -8.6312 N   0  0  0  0  0
   12.0375   -0.4465   -9.3201 O   0  0  0  0  0
   11.7993    0.8718   -7.5775 O   0  0  0  0  0
   -0.8088   -0.9759   -7.3986 H   0  0  0  0  0
   -1.4766    0.5143   -6.7538 H   0  0  0  0  0
   -1.9725   -1.0425   -6.0563 H   0  0  0  0  0
   -0.8596    1.3077   -4.5980 H   0  0  0  0  0
    0.4166    0.5524   -3.6760 H   0  0  0  0  0
   -1.1851   -0.2197   -3.7543 H   0  0  0  0  0
    0.7414   -2.2614   -6.1467 H   0  0  0  0  0
   -0.2973   -2.3435   -4.7282 H   0  0  0  0  0
    1.1283   -1.9434   -2.2430 H   0  0  0  0  0
    3.8285   -1.8489   -1.8360 H   0  0  0  0  0
    5.3434   -2.0589   -5.5086 H   0  0  0  0  0
    5.9248   -2.2289   -3.8449 H   0  0  0  0  0
    6.9890   -0.6238   -6.5453 H   0  0  0  0  0
    7.9983   -0.9452   -5.1274 H   0  0  0  0  0
    8.6161    1.3952   -4.9167 H   0  0  0  0  0
    7.4800    1.9223   -6.1408 H   0  0  0  0  0
   10.1186    1.0021   -6.5011 H   0  0  0  0  0
   10.7609    0.7124  -11.1852 H   0  0  0  0  0
    6.8867    1.4169   -8.1567 H   0  0  0  0  0
    5.6733    2.2273  -10.0178 H   0  0  0  0  0
    4.3445    2.8009  -12.0138 H   0  0  0  0  0
    2.9318    1.8165  -13.7685 H   0  0  0  0  0
    3.2373   -0.5530  -14.4379 H   0  0  0  0  0
    4.9433   -1.9410  -13.3174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 29  3  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  4  30   1  32  -1  33   1  35  -1
M  END

>  <Chemical Name>
BRN 5841483

>  <PubChem CID>
3072515

>  <Formula>
C23H24N6O5S

>  <Molecular Weight>
496.542000

>  <IUPAC Name>
2-[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2,4-dinitroanilino]benzonitrile

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NC3=CC=CC=C3C#N)[N+](=O)[O-])[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)NC3=CC=CC=C3C#N)[N+](=O)[O-])[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3

>  <InChI Key>
MVJGXHDGHVCSQW-UHFFFAOYSA-N

