
 CHEMBL68816

 82 88  0  0  0  0  0  0  0  0999 V2000
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    4.5334    0.2671    0.4215 O   0  0  0  0  0
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    0.8841    5.6488   -2.7154 N   0  0  0  0  0
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    2.7413   -0.6400    0.0247 H   0  0  0  0  0
    4.3149    2.6859   -0.7232 H   0  0  0  0  0
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   15.9701   -5.4410    1.4402 H   0  0  0  0  0
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   13.7276   -3.3322   -2.1620 H   0  0  0  0  0
   12.2090   -4.0767   -1.6309 H   0  0  0  0  0
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    7.8022    5.2084   -4.4408 H   0  0  0  0  0
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    4.7296    7.5302   -3.3672 H   0  0  0  0  0
    4.2885    6.0134   -2.5791 H   0  0  0  0  0
    7.0667    7.1272   -3.0504 H   0  0  0  0  0
    6.2168    6.8534   -1.5248 H   0  0  0  0  0
    3.7213    5.1653   -6.1354 H   0  0  0  0  0
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    0.1204    4.1464   -1.5190 H   0  0  0  0  0
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M  CHG  2  44   1  45  -1
M  END

>  <Chemical Name>
CHEMBL68816

>  <PubChem CID>
10603858

>  <Formula>
C34H37FN4O6

>  <Molecular Weight>
616.690000

>  <IUPAC Name>
1-[1-[5-fluoro-2-methoxy-4-[1-(1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-5-yl)piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)N2CCC(CC2)N3C4=CC=CC=C4COC3=O)F)OC5CCN(CC5)C6CCC7=C6C=CC=[N+]7[O-]

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)N2CCC(CC2)N3C4=CC=CC=C4COC3=O)F)OC5CCN(CC5)C6CCC7=C6C=CC=[N+]7[O-]

>  <InChI Std. ID>
InChI=1S/C34H37FN4O6/c1-43-31-20-32(45-24-12-17-36(18-13-24)29-8-9-30-25(29)6-4-14-38(30)42)27(35)19-26(31)33(40)37-15-10-23(11-16-37)39-28-7-3-2-5-22(28)21-44-34(39)41/h2-7,14,19-20,23-24,29H,8-13,15-18,21H2,1H3

>  <InChI Key>
BPKAODVGZHYQQN-UHFFFAOYSA-N

