
 AC1OBEWP

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.4016    0.3237   -2.5792 C   0  0  0  0  0
    3.1335    0.6388   -1.3736 N   0  0  0  0  0
    4.1140    1.6008   -1.2699 C   0  0  0  0  0
    4.6777    2.5030   -2.1825 C   0  0  0  0  0
    5.7015    3.3337   -1.7124 C   0  0  0  0  0
    6.1382    3.2659   -0.3892 C   0  0  0  0  0
    5.5567    2.3636    0.5092 C   0  0  0  0  0
    4.5302    1.5216    0.0554 C   0  0  0  0  0
    3.8323    0.5556    0.7347 N   0  0  0  0  0
    3.0142    0.0106   -0.1461 C   0  0  0  0  0
    2.1581   -1.1131    0.0156 C   0  0  0  0  0
    0.9204   -0.9958    0.5351 C   0  0  0  0  0
    0.2767    0.2447    0.9784 C   0  0  0  0  0
   -0.4884    0.9987    0.0816 C   0  0  0  0  0
   -1.1264    2.1737    0.4912 C   0  0  0  0  0
   -1.0296    2.5547    1.8310 C   0  0  0  0  0
   -0.2526    1.8136    2.7389 C   0  0  0  0  0
    0.4016    0.6594    2.3086 C   0  0  0  0  0
   -0.2401    2.3039    4.0231 O   0  0  0  0  0
    0.8148    1.8363    4.8581 C   0  0  0  0  0
   -1.7035    3.6473    2.3163 O   0  0  0  0  0
   -1.8183    2.8033   -0.5082 O   0  0  0  0  0
   -2.0213    4.2032   -0.3498 C   0  0  0  0  0
    2.6444   -2.4055   -0.3484 C   0  0  0  0  0
    3.0092   -3.4591   -0.6725 N   0  0  0  0  0
    2.8079   -0.6007   -2.9966 H   0  0  0  0  0
    2.5032    1.1347   -3.3032 H   0  0  0  0  0
    1.3435    0.2047   -2.3393 H   0  0  0  0  0
    4.3515    2.5613   -3.2152 H   0  0  0  0  0
    6.1690    4.0418   -2.3941 H   0  0  0  0  0
    6.9411    3.9165   -0.0508 H   0  0  0  0  0
    5.8957    2.3004    1.5370 H   0  0  0  0  0
    0.2986   -1.8813    0.6658 H   0  0  0  0  0
   -0.6006    0.6795   -0.9514 H   0  0  0  0  0
    0.9940    0.0583    2.9913 H   0  0  0  0  0
    0.7966    2.4285    5.7781 H   0  0  0  0  0
    1.7916    1.9835    4.3851 H   0  0  0  0  0
    0.6610    0.7883    5.1340 H   0  0  0  0  0
   -1.5111    3.6594    3.2747 H   0  0  0  0  0
   -2.2609    4.6142   -1.3357 H   0  0  0  0  0
   -1.1185    4.7140    0.0032 H   0  0  0  0  0
   -2.8786    4.3989    0.3006 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 24  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  3  0  0  0
M  END

>  <Chemical Name>
AC1OBEWP

>  <PubChem CID>
135519912

>  <Formula>
C19H17N3O3

>  <Molecular Weight>
335.363000

>  <IUPAC Name>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=CC=CC=C2N=C1C(=CC3=CC(=C(C(=C3)OC)O)OC)C#N

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N=C1/C(=C/C3=CC(=C(C(=C3)OC)O)OC)/C#N

>  <InChI Std. ID>
InChI=1S/C19H17N3O3/c1-22-15-7-5-4-6-14(15)21-19(22)13(11-20)8-12-9-16(24-2)18(23)17(10-12)25-3/h4-10,23H,1-3H3/b13-8+

>  <InChI Key>
GSKKCIIGPUKZSB-MDWZMJQESA-N

