
 CHEMBL444003

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.4392   -0.7950   -0.6872 C   0  0  0  0  0
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    4.2313   -1.7376   -1.2053 H   0  0  0  0  0
    4.6435   -0.0332   -1.4481 H   0  0  0  0  0
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    7.1513   -0.8818   -1.2800 H   0  0  0  0  0
    6.5532   -2.5094   -0.9228 H   0  0  0  0  0
    7.6601   -1.7126    0.2022 H   0  0  0  0  0
    6.2743    0.9761    0.1251 H   0  0  0  0  0
    4.7810    0.2118    2.5498 H   0  0  0  0  0
    4.1118    1.1358    1.1791 H   0  0  0  0  0
    5.8417    2.9072    1.5457 H   0  0  0  0  0
    4.9922    3.8542    3.6105 H   0  0  0  0  0
    4.3467    2.2841    4.1462 H   0  0  0  0  0
    0.9609    2.9184    1.7335 H   0  0  0  0  0
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    1.4121    5.7814    5.7412 H   0  0  0  0  0
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    7.2094    1.2247    2.5742 H   0  0  0  0  0
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  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
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  6 27  1  0  0  0
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  6 38  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL444003

>  <PubChem CID>
20205285

>  <Formula>
C20H30N4O3

>  <Molecular Weight>
374.485000

>  <IUPAC Name>
1-(propan-2-ylamino)-3-[4-[2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)ethoxy]phenoxy]propan-2-ol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCN2N=C3CCCCC3=N2)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCN2N=C3CCCCC3=N2)O

>  <InChI Std. ID>
InChI=1S/C20H30N4O3/c1-15(2)21-13-16(25)14-27-18-9-7-17(8-10-18)26-12-11-24-22-19-5-3-4-6-20(19)23-24/h7-10,15-16,21,25H,3-6,11-14H2,1-2H3

>  <InChI Key>
FDQBARUKSGOKOX-UHFFFAOYSA-N

