
 CHEMBL235302

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.5384   -1.2093   -1.5929 C   0  0  0  0  0
    3.7775   -0.5457   -0.3070 N   0  0  0  0  0
    4.6883   -1.3642    0.5255 C   0  0  0  0  0
    4.1685   -1.4819    1.9648 C   0  0  0  0  0
    5.1509   -2.2248    2.8347 C   0  0  0  0  0
    6.1828   -1.5420    3.4762 C   0  0  0  0  0
    7.0812   -2.2625    4.2585 C   0  0  0  0  0
    6.9307   -3.6383    4.3758 C   0  0  0  0  0
    5.8838   -4.2400    3.6993 C   0  0  0  0  0
    4.9980   -3.5677    2.9318 N   0  0  0  0  0
    4.3059    0.8165   -0.5506 C   0  0  0  0  0
    4.3897    1.6949    0.7118 C   0  0  0  0  0
    4.8872    3.0393    0.4327 N   0  0  0  0  0
    3.9707    4.0112    0.1001 C   0  0  0  0  0
    2.7843    3.7971   -0.1342 O   0  0  0  0  0
    4.4967    5.3898    0.0645 C   0  0  0  0  0
    5.8225    5.5982    0.0408 C   0  0  0  0  0
    6.3151    7.0293    0.0409 C   0  0  0  0  0
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    3.9957    7.8147    0.4130 N   0  0  0  0  0
    3.4592    6.4777    0.0833 C   0  0  0  0  0
    3.0022    8.8658    0.1355 C   0  0  0  0  0
    1.8260    8.8311    1.0842 C   0  0  0  0  0
    1.9409    9.3503    2.3774 C   0  0  0  0  0
    0.8432    9.2848    3.2213 C   0  0  0  0  0
   -0.3407    8.7374    2.8740 N   0  0  0  0  0
   -0.4274    8.2265    1.6276 C   0  0  0  0  0
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    6.7065    4.5186    0.0678 N   0  0  0  0  0
    6.2607    3.2160    0.3363 C   0  0  0  0  0
    7.0333    2.2666    0.4764 O   0  0  0  0  0
    8.1618    4.6841   -0.1008 C   0  0  0  0  0
    8.6616    4.2959   -1.4728 C   0  0  0  0  0
    8.5385    5.1425   -2.5766 C   0  0  0  0  0
    8.9966    4.7769   -3.8445 C   0  0  0  0  0
    9.5901    3.5333   -4.0378 C   0  0  0  0  0
    9.7352    2.6742   -2.9527 C   0  0  0  0  0
    9.2865    3.0640   -1.6894 C   0  0  0  0  0
    9.5008    2.2276   -0.6659 F   0  0  0  0  0
    7.9917    6.3572   -2.4452 F   0  0  0  0  0
    2.8302   -0.6342   -2.2000 H   0  0  0  0  0
    3.0818   -2.1937   -1.4380 H   0  0  0  0  0
    4.4624   -1.3401   -2.1678 H   0  0  0  0  0
    5.7116   -0.9661    0.5030 H   0  0  0  0  0
    4.7702   -2.3846    0.1242 H   0  0  0  0  0
    3.2114   -2.0189    1.9690 H   0  0  0  0  0
    3.9676   -0.5014    2.4093 H   0  0  0  0  0
    6.2912   -0.4670    3.3701 H   0  0  0  0  0
    7.8926   -1.7527    4.7699 H   0  0  0  0  0
    7.6124   -4.2278    4.9776 H   0  0  0  0  0
    5.7235   -5.3127    3.7565 H   0  0  0  0  0
    3.6419    1.3291   -1.2594 H   0  0  0  0  0
    5.2879    0.7629   -1.0390 H   0  0  0  0  0
    5.0577    1.2409    1.4509 H   0  0  0  0  0
    3.3979    1.7697    1.1747 H   0  0  0  0  0
    6.6892    7.2607    1.0471 H   0  0  0  0  0
    7.1448    7.1807   -0.6476 H   0  0  0  0  0
    5.6220    9.0539   -0.1227 H   0  0  0  0  0
    5.0421    8.0105   -1.4249 H   0  0  0  0  0
    2.9673    6.4910   -0.8992 H   0  0  0  0  0
    2.7039    6.2184    0.8346 H   0  0  0  0  0
    2.6516    8.8208   -0.9046 H   0  0  0  0  0
    3.4695    9.8542    0.2458 H   0  0  0  0  0
    2.8695    9.7926    2.7239 H   0  0  0  0  0
    0.8911    9.6802    4.2315 H   0  0  0  0  0
   -1.3838    7.7750    1.3788 H   0  0  0  0  0
    0.4706    7.8147   -0.2741 H   0  0  0  0  0
    8.6654    4.0707    0.6580 H   0  0  0  0  0
    8.4768    5.7059    0.1309 H   0  0  0  0  0
    8.8886    5.4730   -4.6724 H   0  0  0  0  0
    9.9442    3.2403   -5.0228 H   0  0  0  0  0
   10.2037    1.7022   -3.0753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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 29 32  1  0  0  0
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 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL235302

>  <PubChem CID>
44435827

>  <Formula>
C30H32F2N6O2

>  <Molecular Weight>
546.623000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C30H32F2N6O2/c1-35(15-10-23-5-2-3-12-34-23)17-18-37-29(39)25-20-36(19-22-8-13-33-14-9-22)16-11-28(25)38(30(37)40)21-24-26(31)6-4-7-27(24)32/h2-9,12-14H,10-11,15-21H2,1H3

>  <InChI Key>
BFRSBFHMHSAISB-UHFFFAOYSA-N

