
 CHEMBL493228

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.4161    3.1915   -5.0823 C   0  0  0  0  0
    3.5212    3.6758   -5.8349 O   0  0  0  0  0
    4.7083    3.7763   -5.1622 C   0  0  0  0  0
    5.6371    4.6457   -5.7369 C   0  0  0  0  0
    6.8872    4.8344   -5.1503 C   0  0  0  0  0
    7.2203    4.1417   -3.9879 C   0  0  0  0  0
    6.3097    3.2490   -3.4052 C   0  0  0  0  0
    5.0513    3.0688   -4.0075 C   0  0  0  0  0
    6.6979    2.4493   -2.1819 C   0  0  0  0  0
    7.1109    1.1184   -2.5611 N   0  0  0  0  0
    8.4567    0.8607   -2.6934 C   0  0  0  0  0
    9.3279    1.8515   -2.9068 N   0  0  0  0  0
   10.6237    1.5094   -3.0415 C   0  0  0  0  0
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    8.8142   -0.4267   -2.5980 N   0  0  0  0  0
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   12.5468   -4.7282   -1.0497 O   0  0  0  0  0
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    9.1554   -5.1642   -4.4572 O   0  0  0  0  0
    8.2140   -6.0211   -3.8122 C   0  0  0  0  0
   12.5249   -0.0486   -3.1189 C   0  0  0  0  0
   12.8903   -0.8415   -3.9786 O   0  0  0  0  0
   13.4618    0.5884   -2.3385 N   0  0  0  0  0
   13.2775    1.3945   -1.1380 C   0  0  0  0  0
   13.1304    0.5534    0.1322 C   0  0  0  0  0
   12.7254    1.3643    1.2367 O   0  0  0  0  0
   11.3955    1.6778    1.3206 C   0  0  0  0  0
   11.1124    2.9271    1.8777 C   0  0  0  0  0
    9.7914    3.3526    2.0307 C   0  0  0  0  0
    8.7441    2.5223    1.6391 C   0  0  0  0  0
    9.0200    1.2662    1.1028 C   0  0  0  0  0
   10.3431    0.8407    0.9489 C   0  0  0  0  0
    1.5192    3.3012   -5.6997 H   0  0  0  0  0
    2.2690    3.7819   -4.1715 H   0  0  0  0  0
    2.5288    2.1279   -4.8498 H   0  0  0  0  0
    5.3831    5.1786   -6.6493 H   0  0  0  0  0
    7.6055    5.5096   -5.6069 H   0  0  0  0  0
    8.2074    4.2779   -3.5512 H   0  0  0  0  0
    4.3689    2.3466   -3.5718 H   0  0  0  0  0
    5.8172    2.3722   -1.5309 H   0  0  0  0  0
    7.4473    2.9809   -1.5810 H   0  0  0  0  0
    6.6631    0.3378   -2.1036 H   0  0  0  0  0
   11.2863    2.3420   -3.2663 H   0  0  0  0  0
    8.9221   -2.6446   -4.2503 H   0  0  0  0  0
   11.8642   -2.1407   -1.1785 H   0  0  0  0  0
   14.3480   -4.5070   -0.1134 H   0  0  0  0  0
   13.1644   -3.2569    0.2811 H   0  0  0  0  0
   14.0106   -3.2553   -1.3154 H   0  0  0  0  0
   11.6292   -8.1693   -2.1784 H   0  0  0  0  0
   11.4498   -6.9409   -0.9304 H   0  0  0  0  0
   12.8462   -6.9010   -2.0926 H   0  0  0  0  0
    7.2085   -5.6337   -4.0034 H   0  0  0  0  0
    8.3495   -6.1130   -2.7283 H   0  0  0  0  0
    8.2904   -7.0154   -4.2621 H   0  0  0  0  0
   14.4105    0.3103   -2.5751 H   0  0  0  0  0
   12.4241    2.0624   -1.2626 H   0  0  0  0  0
   14.1581    2.0404   -1.0477 H   0  0  0  0  0
   14.1104    0.1337    0.3890 H   0  0  0  0  0
   12.4792   -0.3106   -0.0109 H   0  0  0  0  0
   11.9255    3.5761    2.1926 H   0  0  0  0  0
    9.5819    4.3282    2.4617 H   0  0  0  0  0
    7.7150    2.8476    1.7653 H   0  0  0  0  0
    8.2049    0.6074    0.8135 H   0  0  0  0  0
   10.5066   -0.1603    0.5671 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL493228

>  <PubChem CID>
25218705

>  <Formula>
C30H32N4O6

>  <Molecular Weight>
544.608000

>  <IUPAC Name>
2-[(3-methoxyphenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC(=C1)CNC2=NC=C(C(=N2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)NCCOC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CNC2=NC=C(C(=N2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)NCCOC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H32N4O6/c1-36-23-12-8-9-20(15-23)18-32-30-33-19-24(29(35)31-13-14-40-22-10-6-5-7-11-22)27(34-30)21-16-25(37-2)28(39-4)26(17-21)38-3/h5-12,15-17,19H,13-14,18H2,1-4H3,(H,31,35)(H,32,33,34)

>  <InChI Key>
CCPOBAPYMSUPCT-UHFFFAOYSA-N

