
 ACRIVASTINE

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.7908   -1.1165    2.0238 C   0  0  0  0  0
    2.1546   -1.0014    1.4086 C   0  0  0  0  0
    3.2883   -0.9008    2.2247 C   0  0  0  0  0
    4.5580   -0.7474    1.6607 C   0  0  0  0  0
    4.7089   -0.6801    0.2721 C   0  0  0  0  0
    3.5772   -0.7853   -0.5459 C   0  0  0  0  0
    2.3086   -0.9420    0.0186 C   0  0  0  0  0
    6.0402   -0.4548   -0.3235 C   0  0  0  0  0
    6.4373    0.7953   -0.6475 C   0  0  0  0  0
    5.6819    2.0771   -0.4324 C   0  0  0  0  0
    6.5857    3.1703   -0.0697 N   0  0  0  0  0
    5.9033    4.4649   -0.0665 C   0  0  0  0  0
    6.9003    5.3645    0.6452 C   0  0  0  0  0
    7.6817    4.4336    1.5666 C   0  0  0  0  0
    7.1383    3.0394    1.2815 C   0  0  0  0  0
    6.9706   -1.5548   -0.6506 C   0  0  0  0  0
    6.9158   -2.1664   -1.8991 C   0  0  0  0  0
    7.8137   -3.1889   -2.1781 C   0  0  0  0  0
    8.7303   -3.5693   -1.2035 C   0  0  0  0  0
    8.7293   -2.9009    0.0174 C   0  0  0  0  0
    7.8673   -1.8982    0.3057 N   0  0  0  0  0
    9.6909   -3.2860    1.0560 C   0  0  0  0  0
    9.9906   -2.5139    2.1106 C   0  0  0  0  0
   10.9745   -2.9851    3.0893 C   0  0  0  0  0
   11.5381   -4.0622    3.1094 O   0  0  0  0  0
   11.2105   -2.0375    4.0101 O   0  0  0  0  0
    0.7947   -1.8556    2.8314 H   0  0  0  0  0
    0.0466   -1.4383    1.2877 H   0  0  0  0  0
    0.4796   -0.1471    2.4261 H   0  0  0  0  0
    3.1894   -0.9347    3.3076 H   0  0  0  0  0
    5.4288   -0.6679    2.3077 H   0  0  0  0  0
    3.6744   -0.7331   -1.6273 H   0  0  0  0  0
    1.4420   -1.0108   -0.6350 H   0  0  0  0  0
    7.4119    0.9263   -1.1181 H   0  0  0  0  0
    4.8835    1.9743    0.3113 H   0  0  0  0  0
    5.2024    2.3231   -1.3884 H   0  0  0  0  0
    4.9630    4.4281    0.4987 H   0  0  0  0  0
    5.6896    4.8229   -1.0786 H   0  0  0  0  0
    7.5832    5.8304   -0.0755 H   0  0  0  0  0
    6.4007    6.1648    1.2000 H   0  0  0  0  0
    8.7512    4.4926    1.3335 H   0  0  0  0  0
    7.5515    4.7052    2.6191 H   0  0  0  0  0
    7.9304    2.2863    1.3407 H   0  0  0  0  0
    6.3621    2.7890    2.0162 H   0  0  0  0  0
    6.1920   -1.8501   -2.6423 H   0  0  0  0  0
    7.8018   -3.6831   -3.1450 H   0  0  0  0  0
    9.4395   -4.3651   -1.4076 H   0  0  0  0  0
   10.1772   -4.2500    0.9281 H   0  0  0  0  0
    9.5456   -1.5386    2.2681 H   0  0  0  0  0
   11.8761   -2.4465    4.6007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
ACRIVASTINE

>  <PubChem CID>
5284514

>  <Formula>
C22H24N2O2

>  <Molecular Weight>
348.446000

>  <IUPAC Name>
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

>  <InChI Key>
PWACSDKDOHSSQD-IUTFFREVSA-N

