
 acrylic acid derivative, 12

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.0643   -1.8745   -5.3553 C   0  0  0  0  0
   -3.8326   -3.0337   -5.2993 C   0  0  0  0  0
   -4.6936   -3.2483   -4.2214 C   0  0  0  0  0
   -4.7974   -2.3057   -3.1852 C   0  0  0  0  0
   -5.6569   -2.5068   -2.0911 C   0  0  0  0  0
   -5.7525   -1.5612   -1.0587 C   0  0  0  0  0
   -4.9821   -0.3976   -1.1307 C   0  0  0  0  0
   -4.1218   -0.1852   -2.2105 C   0  0  0  0  0
   -4.0182   -1.1282   -3.2440 C   0  0  0  0  0
   -3.1561   -0.9274   -4.3344 C   0  0  0  0  0
   -6.6941   -1.7832    0.0968 C   0  0  0  0  0
   -8.1240   -1.3592   -0.2368 C   0  0  0  0  0
   -8.9320   -1.5815    0.9220 O   0  0  0  0  0
  -10.2684   -1.8013    0.7054 C   0  0  0  0  0
  -10.9493   -2.5520    1.6768 C   0  0  0  0  0
  -12.3065   -2.8400    1.4989 C   0  0  0  0  0
  -12.9899   -2.3733    0.3741 C   0  0  0  0  0
  -12.3402   -1.5782   -0.5801 C   0  0  0  0  0
  -10.9710   -1.3018   -0.3996 C   0  0  0  0  0
  -13.0196   -1.0872   -1.8402 C   0  0  0  0  0
  -14.4485   -0.8606   -1.6966 N   0  0  0  0  0
  -15.4474   -1.7301   -2.0435 C   0  0  0  0  0
  -16.6141   -1.0565   -1.7676 C   0  0  0  0  0
  -16.3478    0.1994   -1.2868 N   0  0  0  0  0
  -15.0370    0.2923   -1.2607 C   0  0  0  0  0
  -10.2763   -3.0512    2.8798 C   0  0  0  0  0
  -10.3602   -2.3895    4.0420 C   0  0  0  0  0
   -9.6794   -2.9121    5.2306 C   0  0  0  0  0
   -9.0391   -3.9394    5.3287 O   0  0  0  0  0
   -9.8642   -2.0809    6.2712 O   0  0  0  0  0
   -2.3918   -1.7068   -6.1924 H   0  0  0  0  0
   -3.7608   -3.7727   -6.0930 H   0  0  0  0  0
   -5.2832   -4.1618   -4.1949 H   0  0  0  0  0
   -6.2561   -3.4144   -2.0402 H   0  0  0  0  0
   -5.0401    0.3521   -0.3442 H   0  0  0  0  0
   -3.5290    0.7265   -2.2376 H   0  0  0  0  0
   -2.5466   -0.0286   -4.3946 H   0  0  0  0  0
   -6.3412   -1.2446    0.9857 H   0  0  0  0  0
   -6.6799   -2.8418    0.3879 H   0  0  0  0  0
   -8.4804   -1.9468   -1.0925 H   0  0  0  0  0
   -8.1568   -0.2933   -0.4930 H   0  0  0  0  0
  -12.8415   -3.4406    2.2323 H   0  0  0  0  0
  -14.0400   -2.6389    0.2686 H   0  0  0  0  0
  -10.4609   -0.6847   -1.1348 H   0  0  0  0  0
  -12.8758   -1.8187   -2.6436 H   0  0  0  0  0
  -12.5852   -0.1339   -2.1656 H   0  0  0  0  0
  -15.2549   -2.7210   -2.4301 H   0  0  0  0  0
  -17.6303   -1.4073   -1.8927 H   0  0  0  0  0
  -14.4737    1.1591   -0.9398 H   0  0  0  0  0
   -9.7016   -3.9672    2.7733 H   0  0  0  0  0
  -10.9140   -1.4646    4.1486 H   0  0  0  0  0
   -9.3807   -2.5144    7.0031 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
acrylic acid derivative, 12

>  <PubChem CID>
10294289

>  <Formula>
C25H22N2O3

>  <Molecular Weight>
398.462000

>  <IUPAC Name>
(E)-3-[4-(imidazol-1-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CN=C4)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CN=C4)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H22N2O3/c28-25(29)10-9-22-8-6-20(17-27-13-12-26-18-27)16-24(22)30-14-11-19-5-7-21-3-1-2-4-23(21)15-19/h1-10,12-13,15-16,18H,11,14,17H2,(H,28,29)/b10-9+

>  <InChI Key>
IWLZOZCKKUEBQR-MDZDMXLPSA-N

