
 CHEMBL551964

 59 64  0  0  0  0  0  0  0  0999 V2000
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   12.3309   -2.7324   -0.5649 N   0  0  0  0  0
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   13.1111   -8.4428   -4.5239 C   0  0  0  0  0
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   14.8126  -12.8511   -5.6016 N   0  0  0  0  0
    9.1966   -9.3588    5.5607 H   0  0  0  0  0
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    9.7571   -0.9450    0.3489 H   0  0  0  0  0
    8.9193   -3.2699   -0.1704 H   0  0  0  0  0
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   10.9200   -4.1430   -1.3228 H   0  0  0  0  0
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  1 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL551964

>  <PubChem CID>
44192200

>  <Formula>
C27H25N5O2

>  <Molecular Weight>
451.530000

>  <IUPAC Name>
2-[4-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]piperazin-1-yl]quinoline-6-carbonitrile

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C3=C(C=C2)OCC(O3)CN4CCN(CC4)C5=NC6=C(C=C5)C=C(C=C6)C#N

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C3=C(C=C2)OC[C@@H](O3)CN4CCN(CC4)C5=NC6=C(C=C5)C=C(C=C6)C#N

>  <InChI Std. ID>
InChI=1S/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3/t21-/m0/s1

>  <InChI Key>
AIBSVCNXTNBLRF-NRFANRHFSA-N

