
 UPIDOSIN

 71 75  0  0  0  0  0  0  0  0999 V2000
    5.4722   -2.3903    4.9907 C   0  0  0  0  0
    5.9341   -2.0317    3.6083 C   0  0  0  0  0
    6.9069   -1.1676    3.2577 C   0  0  0  0  0
    7.3125   -0.9410    1.9468 O   0  0  0  0  0
    6.7931   -1.6863    0.9247 C   0  0  0  0  0
    5.7663   -2.6013    1.1531 C   0  0  0  0  0
    5.2416   -2.7654    2.5160 C   0  0  0  0  0
    4.2795   -3.4931    2.7331 O   0  0  0  0  0
    5.2384   -3.3728    0.1113 C   0  0  0  0  0
    5.7404   -3.2274   -1.1760 C   0  0  0  0  0
    6.7649   -2.3098   -1.4153 C   0  0  0  0  0
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    8.4293   -0.6068   -0.7520 C   0  0  0  0  0
    8.9494   -0.7074   -1.8602 O   0  0  0  0  0
    8.8390    0.3289    0.1734 N   0  0  0  0  0
    9.8941    1.2888   -0.0983 C   0  0  0  0  0
   11.2540    0.8629    0.4631 C   0  0  0  0  0
   11.8327   -0.3525   -0.2725 C   0  0  0  0  0
   13.2004   -0.7191    0.1591 N   0  0  0  0  0
   13.2620   -1.1783    1.5657 C   0  0  0  0  0
   12.4940   -2.4869    1.8665 C   0  0  0  0  0
   12.8910   -3.5774    0.9458 N   0  0  0  0  0
   12.9469   -3.1835   -0.4798 C   0  0  0  0  0
   13.7113   -1.8479   -0.6713 C   0  0  0  0  0
   12.2341   -4.7878    1.2803 C   0  0  0  0  0
   12.6989   -5.4549    2.4340 C   0  0  0  0  0
   12.1101   -6.6320    2.8996 C   0  0  0  0  0
   11.0368   -7.1825    2.2144 C   0  0  0  0  0
   10.5557   -6.5559    1.0667 C   0  0  0  0  0
   11.1321   -5.3622    0.6002 C   0  0  0  0  0
   10.6649   -4.7470   -0.5315 O   0  0  0  0  0
    9.2765   -4.8668   -0.8042 C   0  0  0  0  0
    7.6877   -0.3437    4.2154 C   0  0  0  0  0
    9.0745   -0.2066    4.0346 C   0  0  0  0  0
    9.8356    0.5927    4.8904 C   0  0  0  0  0
    9.2231    1.2588    5.9481 C   0  0  0  0  0
    7.8481    1.1434    6.1360 C   0  0  0  0  0
    7.0828    0.3643    5.2638 C   0  0  0  0  0
    6.2144   -2.1586    5.7589 H   0  0  0  0  0
    5.2809   -3.4652    5.0760 H   0  0  0  0  0
    4.5445   -1.8593    5.2277 H   0  0  0  0  0
    4.4400   -4.0884    0.3040 H   0  0  0  0  0
    5.3412   -3.8262   -1.9922 H   0  0  0  0  0
    7.1529   -2.2107   -2.4299 H   0  0  0  0  0
    8.3747    0.3779    1.0736 H   0  0  0  0  0
    9.5871    2.2255    0.3784 H   0  0  0  0  0
    9.9629    1.4717   -1.1774 H   0  0  0  0  0
   11.1404    0.6497    1.5310 H   0  0  0  0  0
   11.9502    1.7051    0.3692 H   0  0  0  0  0
   11.8654   -0.1111   -1.3429 H   0  0  0  0  0
   11.1406   -1.1916   -0.1589 H   0  0  0  0  0
   12.9263   -0.3879    2.2447 H   0  0  0  0  0
   14.3204   -1.3319    1.8191 H   0  0  0  0  0
   12.7181   -2.7608    2.9052 H   0  0  0  0  0
   11.4131   -2.3092    1.8029 H   0  0  0  0  0
   13.4533   -3.9666   -1.0565 H   0  0  0  0  0
   11.9553   -3.0333   -0.9085 H   0  0  0  0  0
   14.7705   -2.0042   -0.4280 H   0  0  0  0  0
   13.6904   -1.5641   -1.7311 H   0  0  0  0  0
   13.5533   -5.0502    2.9729 H   0  0  0  0  0
   12.4997   -7.1192    3.7889 H   0  0  0  0  0
   10.5800   -8.1050    2.5621 H   0  0  0  0  0
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    8.6699   -4.6640    0.0851 H   0  0  0  0  0
    9.0426   -5.8478   -1.2277 H   0  0  0  0  0
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    9.5792   -0.7253    3.2214 H   0  0  0  0  0
   10.9063    0.6934    4.7324 H   0  0  0  0  0
    9.8154    1.8723    6.6225 H   0  0  0  0  0
    7.3676    1.6664    6.9599 H   0  0  0  0  0
    6.0076    0.3217    5.4188 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
UPIDOSIN

>  <PubChem CID>
148842

>  <Formula>
C31H33N3O4

>  <Molecular Weight>
511.622000

>  <IUPAC Name>
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(OC2=C(C1=O)C=CC=C2C(=O)NCCCN3CCN(CC3)C4=CC=CC=C4OC)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)

>  <InChI Key>
DUCNHKDCVVSJLG-UHFFFAOYSA-N

