
 SCHEMBL2587600

 66 70  0  0  0  0  0  0  0  0999 V2000
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    6.7904  -11.9349   -6.2679 C   0  0  0  0  0
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    0.8284    3.6404    1.5357 H   0  0  0  0  0
    0.6279    1.0003    0.0028 H   0  0  0  0  0
    0.6225    1.1722    1.7490 H   0  0  0  0  0
    2.7460    0.3549    1.0656 H   0  0  0  0  0
    2.6621    2.1560    2.8931 H   0  0  0  0  0
    4.2260    1.6819    2.2129 H   0  0  0  0  0
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    2.8424    0.7750   -5.0424 H   0  0  0  0  0
    2.9758    2.3444   -3.1133 H   0  0  0  0  0
    3.2368   -5.1897   -2.0539 H   0  0  0  0  0
    3.2202   -7.5825   -2.5993 H   0  0  0  0  0
    2.7216   -6.6405   -6.7705 H   0  0  0  0  0
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    1.9574  -11.2287   -5.8832 H   0  0  0  0  0
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    6.4453  -12.9711   -6.2061 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2587600

>  <PubChem CID>
67464757

>  <Formula>
C27H32N4O3

>  <Molecular Weight>
460.578000

>  <IUPAC Name>
4-ethyl-3-[2-[4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]phenyl]-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OCC5CCCN5C(C)C

>  <Isomeric SMILES>
CCC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CC=C(C=C4)OC[C@@H]5CCCN5C(C)C

>  <InChI Std. ID>
InChI=1S/C27H32N4O3/c1-4-18-15-25(32)29-30-26(18)20-9-12-23-24(14-20)34-27(28-23)19-7-10-22(11-8-19)33-16-21-6-5-13-31(21)17(2)3/h7-12,14,17-18,21H,4-6,13,15-16H2,1-3H3,(H,29,32)/t18?,21-/m0/s1

>  <InChI Key>
BHWCYYVRWYIONW-ZYZRXSCRSA-N

