
 ASN 04885796

 66 70  0  0  0  0  0  0  0  0999 V2000
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    7.5556    2.6822   -0.6814 N   0  0  0  0  0
    7.2560    1.6973   -1.5872 C   0  0  0  0  0
    6.2302    0.7538   -1.7018 C   0  0  0  0  0
    6.2539   -0.0713   -2.8323 C   0  0  0  0  0
    7.2572    0.0464   -3.7971 C   0  0  0  0  0
    8.2837    0.9882   -3.6532 C   0  0  0  0  0
    8.2792    1.8157   -2.5217 C   0  0  0  0  0
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    8.7191    3.2933   -0.9794 N   0  0  0  0  0
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    4.5733    5.6365   -1.6818 H   0  0  0  0  0
    1.2817    5.2219    0.1364 H   0  0  0  0  0
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    3.5360    4.5660   -3.5064 H   0  0  0  0  0
    3.9760    8.4221    0.5038 H   0  0  0  0  0
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    5.5393    9.0372   -0.9937 H   0  0  0  0  0
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M  END

>  <Chemical Name>
ASN 04885796

>  <PubChem CID>
3191600

>  <Formula>
C28H28FN5O4

>  <Molecular Weight>
517.561000

>  <IUPAC Name>
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)N(C(C2=CC=C(C=C2)F)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N(C(C2=CC=C(C=C2)F)C(=O)NCC3CCCO3)C(=O)CN4C5=CC=CC=C5N=N4

>  <InChI Std. ID>
InChI=1S/C28H28FN5O4/c1-37-22-14-12-21(13-15-22)34(26(35)18-33-25-7-3-2-6-24(25)31-32-33)27(19-8-10-20(29)11-9-19)28(36)30-17-23-5-4-16-38-23/h2-3,6-15,23,27H,4-5,16-18H2,1H3,(H,30,36)

>  <InChI Key>
HIWKGPKZDUQDKF-UHFFFAOYSA-N

