
 CHEMBL80711

 68 70  0  0  0  0  0  0  0  0999 V2000
    5.1546    1.5422    2.6553 C   0  0  0  0  0
    5.1023    1.0600    1.3207 O   0  0  0  0  0
    5.1476    1.9514    0.2783 C   0  0  0  0  0
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    5.1453    3.7942   -1.8346 C   0  0  0  0  0
    5.1608    2.4180   -2.0849 C   0  0  0  0  0
    5.2059    1.4423   -1.0560 C   0  0  0  0  0
    5.2225    0.0424   -1.4252 N   0  0  0  0  0
    5.5550   -0.9170   -0.3236 C   0  0  0  0  0
    5.6781   -2.3778   -0.8082 C   0  0  0  0  0
    6.6228   -2.5856   -1.9237 N   0  0  0  0  0
    6.1520   -1.7243   -3.0268 C   0  0  0  0  0
    5.9977   -0.2219   -2.6835 C   0  0  0  0  0
    8.0207   -2.2591   -1.5792 C   0  0  0  0  0
    8.5931   -3.0976   -0.4299 C   0  0  0  0  0
   10.0803   -2.8160   -0.2162 C   0  0  0  0  0
   10.2518   -1.4178    0.1730 N   0  0  0  0  0
   11.4342   -1.0106    0.4893 C   0  0  0  0  0
   11.5903    0.4668    0.8949 C   0  0  0  0  0
   12.5789    0.7793    1.8689 O   0  0  0  0  0
   13.6677   -0.0545    1.8731 C   0  0  0  0  0
   14.7607    0.3709    2.6286 C   0  0  0  0  0
   15.9047   -0.4223    2.7095 C   0  0  0  0  0
   15.9591   -1.6365    2.0275 C   0  0  0  0  0
   14.8632   -2.0667    1.2768 C   0  0  0  0  0
   13.6968   -1.2956    1.2187 C   0  0  0  0  0
   12.5962   -1.7382    0.4750 N   0  0  0  0  0
    0.4226   -0.2275   -0.7868 C   0  0  0  0  0
   -0.0265    0.8096   -1.5086 C   0  0  0  0  0
   -1.3734    1.3667   -1.3753 C   0  0  0  0  0
   -1.8223    2.2585   -2.0726 O   0  0  0  0  0
   -2.0871    0.8300   -0.3751 O   0  0  0  0  0
    1.8065   -0.7118   -0.8830 C   0  0  0  0  0
    2.2721   -1.5884   -0.1772 O   0  0  0  0  0
    2.5106   -0.0523   -1.8143 O   0  0  0  0  0
    5.1857    0.6741    3.3209 H   0  0  0  0  0
    4.2553    2.1157    2.9015 H   0  0  0  0  0
    6.0637    2.1259    2.8328 H   0  0  0  0  0
    5.0801    3.7485    1.5195 H   0  0  0  0  0
    5.1165    5.3234   -0.3284 H   0  0  0  0  0
    5.1292    4.4960   -2.6643 H   0  0  0  0  0
    5.1199    2.1358   -3.1314 H   0  0  0  0  0
    4.7431   -0.9302    0.4090 H   0  0  0  0  0
    6.4906   -0.6244    0.1679 H   0  0  0  0  0
    5.9282   -3.0276    0.0374 H   0  0  0  0  0
    4.6878   -2.7223   -1.1365 H   0  0  0  0  0
    6.8177   -1.8304   -3.8928 H   0  0  0  0  0
    5.1781   -2.1047   -3.3641 H   0  0  0  0  0
    6.9903    0.2406   -2.6132 H   0  0  0  0  0
    5.4768    0.2127   -3.5429 H   0  0  0  0  0
    8.1379   -1.1971   -1.3383 H   0  0  0  0  0
    8.6376   -2.4451   -2.4681 H   0  0  0  0  0
    8.4599   -4.1642   -0.6464 H   0  0  0  0  0
    8.0621   -2.8814    0.5043 H   0  0  0  0  0
   10.6354   -3.0319   -1.1364 H   0  0  0  0  0
   10.4440   -3.4804    0.5767 H   0  0  0  0  0
   10.6288    0.8271    1.2778 H   0  0  0  0  0
   11.8099    1.0394   -0.0150 H   0  0  0  0  0
   14.7178    1.3204    3.1552 H   0  0  0  0  0
   16.7534   -0.0915    3.3027 H   0  0  0  0  0
   16.8537   -2.2518    2.0839 H   0  0  0  0  0
   14.9240   -3.0156    0.7506 H   0  0  0  0  0
   12.5552   -2.7257    0.2779 H   0  0  0  0  0
   -0.1918   -0.7397   -0.0555 H   0  0  0  0  0
    0.5979    1.3207   -2.2337 H   0  0  0  0  0
   -2.9302    1.3287   -0.4007 H   0  0  0  0  0
    3.4726   -0.2362   -1.6482 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 20 21  1  0  0  0
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 20 59  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 28 64  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
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 30 66  1  0  0  0
 31 33  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL80711

>  <PubChem CID>
135887939

>  <Formula>
C26H32N4O6

>  <Molecular Weight>
496.564000

>  <IUPAC Name>
(E)-but-2-enedioic acid;N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-imine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCN=C3COC4=CC=CC=C4N3.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCN=C3COC4=CC=CC=C4N3.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H28N4O2.C4H4O4/c1-27-21-10-5-3-8-19(21)26-15-13-25(14-16-26)12-6-11-23-22-17-28-20-9-4-2-7-18(20)24-22;5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-17H2,1H3,(H,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
AEHHITPXKWKWPS-WLHGVMLRSA-N

