
 MSX-2

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.3007    0.5102    0.7267 C   0  0  0  0  0
    2.6917    0.3077    0.3898 N   0  0  0  0  0
    3.4098   -0.8754    0.2750 C   0  0  0  0  0
    4.6647   -0.6165   -0.0691 N   0  0  0  0  0
    4.7395    0.7346   -0.1887 C   0  0  0  0  0
    3.5562    1.3338    0.0965 C   0  0  0  0  0
    3.3779    2.7454    0.0722 C   0  0  0  0  0
    2.3022    3.2837    0.3149 O   0  0  0  0  0
    4.5472    3.4360   -0.2563 N   0  0  0  0  0
    5.7912    2.8495   -0.5525 C   0  0  0  0  0
    6.7801    3.5342   -0.8280 O   0  0  0  0  0
    5.8619    1.4538   -0.5204 N   0  0  0  0  0
    7.1327    0.7827   -0.7802 C   0  0  0  0  0
    8.0158    0.6624    0.4648 C   0  0  0  0  0
    7.4261   -0.1915    1.5819 C   0  0  0  0  0
    7.0878   -1.4891    1.1135 O   0  0  0  0  0
    4.4839    4.8859   -0.2392 C   0  0  0  0  0
    4.8447    5.4048    1.0909 C   0  0  0  0  0
    5.1481    5.8232    2.1773 C   0  0  0  0  0
    2.8044   -2.1392    0.4990 C   0  0  0  0  0
    3.4839   -3.2753    0.2666 C   0  0  0  0  0
    2.9016   -4.6158    0.4453 C   0  0  0  0  0
    1.5450   -4.8722    0.1828 C   0  0  0  0  0
    1.0099   -6.1512    0.3474 C   0  0  0  0  0
    1.8460   -7.1923    0.7509 C   0  0  0  0  0
    3.2014   -6.9606    0.9868 C   0  0  0  0  0
    3.7279   -5.6770    0.8316 C   0  0  0  0  0
   -0.2962   -6.5026    0.1394 O   0  0  0  0  0
   -1.1910   -5.4578   -0.2251 C   0  0  0  0  0
    0.8163   -0.4193    1.0201 H   0  0  0  0  0
    0.7941    0.9196   -0.1515 H   0  0  0  0  0
    1.2445    1.2093    1.5652 H   0  0  0  0  0
    7.6783    1.3591   -1.5375 H   0  0  0  0  0
    6.9439   -0.2000   -1.2284 H   0  0  0  0  0
    8.2439    1.6584    0.8618 H   0  0  0  0  0
    8.9659    0.2130    0.1508 H   0  0  0  0  0
    6.5391    0.2716    2.0263 H   0  0  0  0  0
    8.1636   -0.3072    2.3824 H   0  0  0  0  0
    6.2188   -1.4013    0.6632 H   0  0  0  0  0
    3.4744    5.2212   -0.5030 H   0  0  0  0  0
    5.1592    5.2994   -0.9966 H   0  0  0  0  0
    5.4235    6.1922    3.1373 H   0  0  0  0  0
    1.7874   -2.1980    0.8629 H   0  0  0  0  0
    4.5204   -3.2472   -0.0665 H   0  0  0  0  0
    0.9179   -4.0602   -0.1658 H   0  0  0  0  0
    1.4392   -8.1927    0.8763 H   0  0  0  0  0
    3.8466   -7.7805    1.2916 H   0  0  0  0  0
    4.7869   -5.5133    1.0218 H   0  0  0  0  0
   -2.1898   -5.8911   -0.3318 H   0  0  0  0  0
   -0.9139   -5.0200   -1.1900 H   0  0  0  0  0
   -1.2427   -4.6908    0.5556 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  6  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  3  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 29 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
MSX-2

>  <PubChem CID>
10046145

>  <Formula>
C21H22N4O4

>  <Molecular Weight>
394.431000

>  <IUPAC Name>
3-(3-hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)C=CC3=CC(=CC=C3)OC

>  <Isomeric SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C/C3=CC(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+

>  <InChI Key>
FWLDDFYHEQMIGG-MDZDMXLPSA-N

