
 BAS 03421985

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.7344    1.8216   -0.7116 C   0  0  0  0  0
    6.1482    0.8152   -1.6617 N   0  0  0  0  0
    6.4314    1.0101   -2.9789 C   0  0  0  0  0
    6.7501   -0.2365   -3.4738 C   0  0  0  0  0
    6.6676   -1.1245   -2.3794 C   0  0  0  0  0
    6.2770   -0.4677   -1.2601 N   0  0  0  0  0
    6.9716   -2.5627   -2.3691 C   0  0  0  0  0
    7.4568   -3.1142   -3.3479 O   0  0  0  0  0
    6.6779   -3.1515   -1.1519 N   0  0  0  0  0
    6.7841   -4.5089   -0.7925 C   0  0  0  0  0
    6.4728   -4.8395    0.5396 C   0  0  0  0  0
    6.5537   -6.1894    0.9038 C   0  0  0  0  0
    6.9277   -7.1918    0.0213 C   0  0  0  0  0
    7.2363   -6.8571   -1.3009 C   0  0  0  0  0
    7.1589   -5.5118   -1.6940 C   0  0  0  0  0
    6.9302   -8.4142    0.6393 N   0  0  0  0  0
    6.5409   -8.2007    1.8834 C   0  0  0  0  0
    6.3222   -6.8544    2.0814 N   0  0  0  0  0
    6.3899   -9.2255    2.9193 C   0  0  0  0  0
    7.1133  -10.4223    2.8062 C   0  0  0  0  0
    6.9927  -11.4281    3.7674 C   0  0  0  0  0
    6.1371  -11.2531    4.8517 C   0  0  0  0  0
    5.4025  -10.0749    4.9735 C   0  0  0  0  0
    5.5277   -9.0652    4.0134 C   0  0  0  0  0
    7.0760   -0.5330   -4.8269 N   0  0  0  0  0
    6.3218   -1.3106   -5.4212 O   0  0  0  0  0
    8.0279    0.0906   -5.3123 O   0  0  0  0  0
    5.6508    2.7864   -1.2183 H   0  0  0  0  0
    6.4868    1.8773    0.0787 H   0  0  0  0  0
    4.7639    1.5300   -0.3027 H   0  0  0  0  0
    6.3716    1.9806   -3.4530 H   0  0  0  0  0
    6.3509   -2.4932   -0.4489 H   0  0  0  0  0
    6.1800   -4.0852    1.2615 H   0  0  0  0  0
    7.5237   -7.6285   -2.0068 H   0  0  0  0  0
    7.3937   -5.2902   -2.7308 H   0  0  0  0  0
    6.0544   -6.4311    2.9560 H   0  0  0  0  0
    7.7786  -10.5737    1.9570 H   0  0  0  0  0
    7.5625  -12.3477    3.6621 H   0  0  0  0  0
    6.0361  -12.0391    5.5958 H   0  0  0  0  0
    4.7226   -9.9470    5.8121 H   0  0  0  0  0
    4.9204   -8.1717    4.1237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 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>
BAS 03421985

>  <PubChem CID>
3147229

>  <Formula>
C18H14N6O3

>  <Molecular Weight>
362.349000

>  <IUPAC Name>
1-methyl-4-nitro-N-(2-phenyl-3H-benzimidazol-5-yl)pyrazole-3-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C(C(=N1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
CN1C=C(C(=N1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-7-8-13-14(9-12)21-17(20-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,25)(H,20,21)

>  <InChI Key>
AAABHMIRDIOYOK-UHFFFAOYSA-N

