
 SCHEMBL2765832

 59 62  0  0  0  0  0  0  0  0999 V2000
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    2.3431   -4.2572   -8.9268 C   0  0  0  0  0
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    4.9644   -6.8855   -8.7134 N   0  0  0  0  0
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    5.5338   -8.3865   -6.9751 O   0  0  0  0  0
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    9.6332   -8.0526   -7.6120 C   0  0  0  0  0
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   10.9525   -7.9789   -7.8315 F   0  0  0  0  0
    5.4238   -3.6479   -4.2992 Cl  0  0  0  0  0
    5.0348    2.7912   -2.7530 H   0  0  0  0  0
    4.3760    1.8483   -4.0936 H   0  0  0  0  0
    5.4891    1.0892   -2.9531 H   0  0  0  0  0
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    2.7496    0.0226   -3.6609 H   0  0  0  0  0
    1.9005   -0.0988   -2.1152 H   0  0  0  0  0
    3.1773   -1.2137   -0.1426 H   0  0  0  0  0
    4.8220   -1.7700   -0.4761 H   0  0  0  0  0
    4.7441    0.4008    0.7566 H   0  0  0  0  0
    5.6378    0.5082   -0.7454 H   0  0  0  0  0
    2.8916    1.4126   -0.2227 H   0  0  0  0  0
    2.2121   -2.5428   -1.9082 H   0  0  0  0  0
    3.8008   -3.2266   -2.0868 H   0  0  0  0  0
    4.3281   -3.7194   -6.8437 H   0  0  0  0  0
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    9.3695   -5.9235   -7.6773 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2765832

>  <PubChem CID>
23728875

>  <Formula>
C25H26ClFN4O2

>  <Molecular Weight>
468.957000

>  <IUPAC Name>
N-[3-chloro-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1)CC2=C(C=C(C=C2)N(C)C(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F)Cl

>  <Isomeric SMILES>
C[C@H]1CN(CCN1)CC2=C(C=C(C=C2)N(C)C(=O)C3=CN=C(C=C3)OC4=CC=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C25H26ClFN4O2/c1-17-15-31(12-11-28-17)16-19-3-7-21(13-23(19)26)30(2)25(32)18-4-10-24(29-14-18)33-22-8-5-20(27)6-9-22/h3-10,13-14,17,28H,11-12,15-16H2,1-2H3/t17-/m0/s1

>  <InChI Key>
FXBMHOHXPVPWSS-KRWDZBQOSA-N

