
 CHEMBL3686825

 64 67  0  0  0  0  0  0  0  0999 V2000
    5.5173    0.7864   -3.4357 C   0  0  0  0  0
    4.1506    0.9540   -2.7736 C   0  0  0  0  0
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    4.3867   -5.2583   -6.4227 C   0  0  0  0  0
    6.1677    1.6297   -3.1808 H   0  0  0  0  0
    5.4170    0.7407   -4.5250 H   0  0  0  0  0
    6.0298   -0.1229   -3.1082 H   0  0  0  0  0
    3.6947    1.8577   -3.1958 H   0  0  0  0  0
    3.1707   -0.3773   -4.1375 H   0  0  0  0  0
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    4.1013   -2.0361   -0.3781 H   0  0  0  0  0
    5.6949   -0.2216   -0.8979 H   0  0  0  0  0
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    2.9193   -3.4300   -1.9655 H   0  0  0  0  0
    4.1501   -4.3746   -3.8869 H   0  0  0  0  0
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    0.8239   -1.7039   -4.4518 H   0  0  0  0  0
    1.5785   -5.7844   -8.0607 H   0  0  0  0  0
    3.1474   -5.6872   -8.9002 H   0  0  0  0  0
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    5.1821   -5.4387   -5.6916 H   0  0  0  0  0
    4.8683   -4.8960   -7.3357 H   0  0  0  0  0
    3.8938   -6.2160   -6.6188 H   0  0  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
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  5 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3686825

>  <PubChem CID>
91759572

>  <Formula>
C26H30N4O4

>  <Molecular Weight>
462.550000

>  <IUPAC Name>
2-[2-[4-[[(2S,6S)-2-amino-6-methylmorpholin-4-yl]methyl]-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CC(O1)N)CC2=CC(=C(C=C2)C(=O)CN3C(=O)C=C(C=N3)OCC4=CC=CC=C4)C

>  <Isomeric SMILES>
C[C@H]1CN(C[C@H](O1)N)CC2=CC(=C(C=C2)C(=O)CN3C(=O)C=C(C=N3)OCC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C26H30N4O4/c1-18-10-21(14-29-13-19(2)34-25(27)16-29)8-9-23(18)24(31)15-30-26(32)11-22(12-28-30)33-17-20-6-4-3-5-7-20/h3-12,19,25H,13-17,27H2,1-2H3/t19-,25-/m0/s1

>  <InChI Key>
AMWRHENRCKUIKV-DFBJGRDBSA-N

