
 MLS000325386

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.5759   -1.7329    1.4094 C   0  0  0  0  0
    4.0481   -2.9798    0.7554 C   0  0  0  0  0
    4.8180   -4.0210    1.2409 C   0  0  0  0  0
    4.9577   -4.9053    0.1573 C   0  0  0  0  0
    4.3235   -4.4743   -0.9484 N   0  0  0  0  0
    3.7502   -3.3146   -0.5495 N   0  0  0  0  0
    2.9422   -2.5616   -1.5059 C   0  0  0  0  0
    1.5147   -2.9494   -1.3939 C   0  0  0  0  0
    0.7493   -3.9115   -2.0190 C   0  0  0  0  0
   -0.5537   -3.7965   -1.4810 C   0  0  0  0  0
   -0.5170   -2.7727   -0.5533 C   0  0  0  0  0
    0.7495   -2.2446   -0.5080 O   0  0  0  0  0
   -1.5573   -2.2360    0.3023 C   0  0  0  0  0
   -2.7143   -2.6467    0.2766 O   0  0  0  0  0
   -1.1056   -1.2241    1.1430 N   0  0  0  0  0
   -1.9617   -0.6000    1.9995 N   0  0  0  0  0
   -1.4458    0.3254    2.7421 C   0  0  0  0  0
   -2.2706    1.0891    3.7000 C   0  0  0  0  0
   -3.6362    0.8204    3.8363 C   0  0  0  0  0
   -4.3924    1.5674    4.7369 C   0  0  0  0  0
   -3.7989    2.5746    5.4985 C   0  0  0  0  0
   -2.4346    2.8374    5.3613 C   0  0  0  0  0
   -1.6667    2.0949    4.4619 C   0  0  0  0  0
   -6.2405    1.2178    4.9275 Br  0  0  0  0  0
    5.6569   -6.1633    0.0959 N   0  0  0  0  0
    6.3924   -6.3642   -0.8823 O   0  0  0  0  0
    5.4875   -6.9425    1.0441 O   0  0  0  0  0
    5.4844   -4.1741    2.7932 Cl  0  0  0  0  0
    3.9495   -0.8528    0.8767 H   0  0  0  0  0
    3.9254   -1.6648    2.4439 H   0  0  0  0  0
    2.4833   -1.6921    1.4301 H   0  0  0  0  0
    3.3321   -2.7731   -2.5079 H   0  0  0  0  0
    3.0882   -1.4949   -1.3104 H   0  0  0  0  0
    1.0923   -4.6168   -2.7648 H   0  0  0  0  0
   -1.4266   -4.3887   -1.7233 H   0  0  0  0  0
   -0.1317   -0.9508    1.0942 H   0  0  0  0  0
   -0.3734    0.5851    2.6885 H   0  0  0  0  0
   -4.1030    0.0371    3.2426 H   0  0  0  0  0
   -4.3908    3.1586    6.1993 H   0  0  0  0  0
   -1.9729    3.6230    5.9553 H   0  0  0  0  0
   -0.6065    2.3120    4.3638 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
MLS000325386

>  <PubChem CID>
5431585

>  <Formula>
C17H13BrClN5O4

>  <Molecular Weight>
466.676000

>  <IUPAC Name>
N-[(Z)-(3-bromophenyl)methylideneamino]-5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NN1CC2=CC=C(O2)C(=O)NN=CC3=CC(=CC=C3)Br)[N+](=O)[O-])Cl

>  <Isomeric SMILES>
CC1=C(C(=NN1CC2=CC=C(O2)C(=O)N/N=C\C3=CC(=CC=C3)Br)[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C17H13BrClN5O4/c1-10-15(19)16(24(26)27)22-23(10)9-13-5-6-14(28-13)17(25)21-20-8-11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,21,25)/b20-8-

>  <InChI Key>
ABCXJIGKWRYVEV-ZBKNUEDVSA-N

