
 CHEMBL3582336

 63 69  0  0  0  0  0  0  0  0999 V2000
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    5.8100    4.7651    1.3917 N   0  0  0  0  0
    6.1030    4.3419    2.6531 N   0  0  0  0  0
    4.9639    4.0414    3.3536 C   0  0  0  0  0
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    2.7701    8.3558   -1.8995 H   0  0  0  0  0
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    7.4879    3.9199    4.1535 H   0  0  0  0  0
    7.6599    5.5021    3.3546 H   0  0  0  0  0
    8.1429    4.0121    2.4905 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3582336

>  <PubChem CID>
122179477

>  <Formula>
C27H24FN9O2

>  <Molecular Weight>
525.548000

>  <IUPAC Name>
5-[(1R,3R)-1-(1-ethylpyrazol-4-yl)-3-[5-(5-fluoropyridin-2-yl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methyl-1,3,4-oxadiazol-2-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1C=C(C=N1)C2(C3=C(CC(N2)C4=NC=C(N4)C5=NC=C(C=C5)F)C6=CC=CC=C6N3)C7=NN(C(=O)O7)C

>  <Isomeric SMILES>
CCN1C=C(C=N1)[C@@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=NC=C(C=C5)F)C6=CC=CC=C6N3)C7=NN(C(=O)O7)C

>  <InChI Std. ID>
InChI=1S/C27H24FN9O2/c1-3-37-14-15(11-31-37)27(25-35-36(2)26(38)39-25)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)/t21-,27-/m1/s1

>  <InChI Key>
RETOYYSEVCBIRN-JIPXPUAJSA-N

