
 AC1ME79R

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.8459    0.4758    2.0104 C   0  0  0  0  0
    2.0618    0.5755    0.5067 C   0  0  0  0  0
    2.8142    1.7910    0.1646 N   0  0  0  0  0
    2.0011    3.0065   -0.0055 C   0  0  0  0  0
    1.9148    3.4115   -1.4708 C   0  0  0  0  0
    4.2061    1.8346    0.2100 C   0  0  0  0  0
    4.9225    3.0318    0.0374 C   0  0  0  0  0
    6.3295    3.1130    0.0527 C   0  0  0  0  0
    7.0883    1.9630    0.3261 C   0  0  0  0  0
    6.4006    0.7507    0.4459 C   0  0  0  0  0
    4.9973    0.6957    0.3994 C   0  0  0  0  0
    8.5675    2.0292    0.4445 C   0  0  0  0  0
    9.3479    1.4084    1.3584 C   0  0  0  0  0
    8.8095    0.5276    2.3482 C   0  0  0  0  0
    8.4652   -0.2134    3.1710 N   0  0  0  0  0
   10.7603    1.6591    1.3443 C   0  0  0  0  0
   11.5383    2.2287    0.4385 N   0  0  0  0  0
   12.8149    2.2020    0.9536 C   0  0  0  0  0
   12.8273    1.6167    2.2100 C   0  0  0  0  0
   11.5194    1.2800    2.4370 N   0  0  0  0  0
   13.9812    1.4579    2.9814 C   0  0  0  0  0
   15.1872    1.9223    2.4308 C   0  0  0  0  0
   15.2016    2.5097    1.1569 C   0  0  0  0  0
   14.0228    2.6590    0.4080 C   0  0  0  0  0
   16.4581    1.7652    3.2181 C   0  0  0  0  0
    7.0178    4.2875   -0.1544 O   0  0  0  0  0
    6.3429    5.3560   -0.8369 C   0  0  0  0  0
    5.8161    6.3557    0.1889 C   0  0  0  0  0
    7.3502    6.0331   -1.7620 C   0  0  0  0  0
    1.2950   -0.4374    2.2549 H   0  0  0  0  0
    1.2665    1.3283    2.3813 H   0  0  0  0  0
    2.7956    0.4583    2.5544 H   0  0  0  0  0
    1.0819    0.6012    0.0125 H   0  0  0  0  0
    2.5373   -0.3309    0.1199 H   0  0  0  0  0
    2.3713    3.8299    0.6161 H   0  0  0  0  0
    0.9783    2.8285    0.3511 H   0  0  0  0  0
    2.8941    3.6634   -1.8879 H   0  0  0  0  0
    1.2698    4.2891   -1.5810 H   0  0  0  0  0
    1.4964    2.6011   -2.0764 H   0  0  0  0  0
    4.3617    3.9450   -0.0995 H   0  0  0  0  0
    6.9319   -0.1888    0.5793 H   0  0  0  0  0
    4.5524   -0.2858    0.5259 H   0  0  0  0  0
    9.0327    2.7146   -0.2664 H   0  0  0  0  0
   11.1818    0.8304    3.2727 H   0  0  0  0  0
   13.9491    0.9955    3.9630 H   0  0  0  0  0
   16.1383    2.8624    0.7289 H   0  0  0  0  0
   14.0389    3.1155   -0.5751 H   0  0  0  0  0
   17.3066    2.2384    2.7138 H   0  0  0  0  0
   16.6901    0.7032    3.3488 H   0  0  0  0  0
   16.3530    2.2334    4.2028 H   0  0  0  0  0
    5.5327    4.9918   -1.4797 H   0  0  0  0  0
    6.6373    6.7810    0.7763 H   0  0  0  0  0
    5.1416    5.8755    0.9048 H   0  0  0  0  0
    5.2752    7.1730   -0.2986 H   0  0  0  0  0
    8.2153    6.4059   -1.2040 H   0  0  0  0  0
    6.8896    6.8693   -2.2987 H   0  0  0  0  0
    7.7298    5.3173   -2.4990 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
AC1ME79R

>  <PubChem CID>
2849950

>  <Formula>
C24H28N4O

>  <Molecular Weight>
388.515000

>  <IUPAC Name>
3-[4-(diethylamino)-2-propan-2-yloxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)C1=CC(=C(C=C1)C=C(C#N)C2=NC3=C(N2)C=C(C=C3)C)OC(C)C

>  <Isomeric SMILES>
CCN(CC)C1=CC(=C(C=C1)C=C(C#N)C2=NC3=C(N2)C=C(C=C3)C)OC(C)C

>  <InChI Std. ID>
InChI=1S/C24H28N4O/c1-6-28(7-2)20-10-9-18(23(14-20)29-16(3)4)13-19(15-25)24-26-21-11-8-17(5)12-22(21)27-24/h8-14,16H,6-7H2,1-5H3,(H,26,27)

>  <InChI Key>
CHSZSBKIAWWNAY-UHFFFAOYSA-N

