
 CHEMBL392604

 73 77  0  0  0  0  0  0  0  0999 V2000
    3.4670   -1.1710   -1.7201 C   0  0  0  0  0
    3.7430   -0.5502   -0.4201 N   0  0  0  0  0
    4.6609   -1.4052    0.3665 C   0  0  0  0  0
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    6.9416   -3.8562    4.0833 C   0  0  0  0  0
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    4.9770   -3.6897    2.6914 N   0  0  0  0  0
    4.2825    0.8123   -0.6345 C   0  0  0  0  0
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    3.9654    3.9834    0.1177 C   0  0  0  0  0
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    4.4872    5.3625    0.0778 C   0  0  0  0  0
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   -1.5408    8.5686    4.2209 Cl  0  0  0  0  0
    1.2874    9.9787    4.9950 Cl  0  0  0  0  0
    6.6986    4.4967    0.0104 N   0  0  0  0  0
    6.2636    3.1873    0.2604 C   0  0  0  0  0
    7.0424    2.2369    0.3520 O   0  0  0  0  0
    8.1494    4.6693   -0.1848 C   0  0  0  0  0
    8.6264    4.2784   -1.5639 C   0  0  0  0  0
    8.4301    5.0959   -2.6787 C   0  0  0  0  0
    8.8669    4.7259   -3.9521 C   0  0  0  0  0
    9.5100    3.5063   -4.1399 C   0  0  0  0  0
    9.7268    2.6762   -3.0442 C   0  0  0  0  0
    9.2988    3.0705   -1.7753 C   0  0  0  0  0
    9.5771    2.2647   -0.7417 F   0  0  0  0  0
    7.8277    6.2842   -2.5522 F   0  0  0  0  0
    2.7540   -0.5683   -2.2938 H   0  0  0  0  0
    3.0003   -2.1534   -1.5849 H   0  0  0  0  0
    4.3766   -1.2961   -2.3187 H   0  0  0  0  0
    5.6899   -1.0238    0.3275 H   0  0  0  0  0
    4.7140   -2.4155   -0.0638 H   0  0  0  0  0
    3.2060   -2.0650    1.8300 H   0  0  0  0  0
    4.0143   -0.5819    2.2943 H   0  0  0  0  0
    6.3585   -0.6381    3.1997 H   0  0  0  0  0
    7.9603   -2.0092    4.5154 H   0  0  0  0  0
    7.6227   -4.4822    4.6480 H   0  0  0  0  0
    5.6777   -5.4787    3.4395 H   0  0  0  0  0
    3.6081    1.3535   -1.3115 H   0  0  0  0  0
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    5.1003    1.1762    1.3527 H   0  0  0  0  0
    3.4323    1.7118    1.1485 H   0  0  0  0  0
    6.7060    7.2343    1.0069 H   0  0  0  0  0
    7.1111    7.1625   -0.7021 H   0  0  0  0  0
    5.6001    9.0308   -0.1209 H   0  0  0  0  0
    4.9849    7.9929   -1.4115 H   0  0  0  0  0
    2.9300    6.4654   -0.8348 H   0  0  0  0  0
    2.7177    6.1829    0.9048 H   0  0  0  0  0
    2.5947    8.7860   -0.8114 H   0  0  0  0  0
    3.4568    9.8239    0.3021 H   0  0  0  0  0
    2.9798    9.7847    2.7665 H   0  0  0  0  0
   -1.3406    7.6516    1.5689 H   0  0  0  0  0
    0.4713    7.7548   -0.0924 H   0  0  0  0  0
    8.6666    4.0611    0.5692 H   0  0  0  0  0
    8.4656    5.6933    0.0360 H   0  0  0  0  0
    8.7015    5.3978   -4.7895 H   0  0  0  0  0
    9.8468    3.2090   -5.1296 H   0  0  0  0  0
   10.2331    1.7225   -3.1626 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL392604

>  <PubChem CID>
44435985

>  <Formula>
C31H31Cl2F2N5O2

>  <Molecular Weight>
614.519000

>  <IUPAC Name>
6-[(3,4-dichlorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CCC1=CC=CC=N1)CCN2C(=O)C3=C(CCN(C3)CC4=CC(=C(C=C4)Cl)Cl)N(C2=O)CC5=C(C=CC=C5F)F

>  <Isomeric SMILES>
CN(CCC1=CC=CC=N1)CCN2C(=O)C3=C(CCN(C3)CC4=CC(=C(C=C4)Cl)Cl)N(C2=O)CC5=C(C=CC=C5F)F

>  <InChI Std. ID>
InChI=1S/C31H31Cl2F2N5O2/c1-37(13-10-22-5-2-3-12-36-22)15-16-39-30(41)24-19-38(18-21-8-9-25(32)26(33)17-21)14-11-29(24)40(31(39)42)20-23-27(34)6-4-7-28(23)35/h2-9,12,17H,10-11,13-16,18-20H2,1H3

>  <InChI Key>
AKKQMPVUZWTXBG-UHFFFAOYSA-N

