
 CHEMBL120834

 83 87  0  0  0  0  0  0  0  0999 V2000
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    0.6688    0.1070    4.4450 C   0  0  0  0  0
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    4.0316    4.4402    2.6979 C   0  0  0  0  0
    3.6814    3.1734    2.3031 O   0  0  0  0  0
    5.2037    5.0740    2.1240 C   0  0  0  0  0
    5.5955    6.1924    2.4512 O   0  0  0  0  0
    5.8425    4.3123    1.1682 N   0  0  0  0  0
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    5.2143    0.2451   -0.1533 N   0  0  0  0  0
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    3.4397   -3.3516    7.2360 H   0  0  0  0  0
    5.2123   -1.9053    8.1973 H   0  0  0  0  0
    4.0344   -0.6603    8.5515 H   0  0  0  0  0
    4.8436    1.1570    7.0903 H   0  0  0  0  0
    5.6801    0.7428    5.5892 H   0  0  0  0  0
    6.2698    0.1064    7.1164 H   0  0  0  0  0
    4.5590   -2.8247    5.3580 H   0  0  0  0  0
    6.1141   -2.2567    5.9883 H   0  0  0  0  0
    5.4120   -1.5210    4.5481 H   0  0  0  0  0
    1.1384   -3.7294    6.4243 H   0  0  0  0  0
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    1.2262   -1.6678    9.6199 H   0  0  0  0  0
    0.2176   -0.7598    8.4912 H   0  0  0  0  0
    1.0098    1.6179    2.2369 H   0  0  0  0  0
    2.6018    0.9520    1.9723 H   0  0  0  0  0
    1.3119    3.8696    4.4748 H   0  0  0  0  0
    3.1534    5.8637    4.1150 H   0  0  0  0  0
    5.5190    3.3536    1.0902 H   0  0  0  0  0
    7.8987    4.3938    1.2175 H   0  0  0  0  0
    7.1296    5.8094    0.4965 H   0  0  0  0  0
    8.2432    4.5112   -1.2478 H   0  0  0  0  0
    6.2969    5.6546   -2.0085 H   0  0  0  0  0
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    5.3657    4.1682   -3.7761 H   0  0  0  0  0
    7.1203    4.1194   -3.7070 H   0  0  0  0  0
    6.2898    1.8538   -3.9815 H   0  0  0  0  0
    7.4307    0.8137   -2.0158 H   0  0  0  0  0
    8.3077    2.1615   -2.7025 H   0  0  0  0  0
    6.6617    2.1765   -0.1573 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL120834

>  <PubChem CID>
21047815

>  <Formula>
C33H43ClN4O2

>  <Molecular Weight>
563.183000

>  <IUPAC Name>
N-[[4-[[(4-chloropyrimidin-2-yl)amino]methyl]cyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

>  <XlogP>
9.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)CC3=CC=C(O3)C(=O)NCC4CCC(CC4)CNC5=NC=CC(=N5)Cl

>  <Isomeric SMILES>
CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)CC3=CC=C(O3)C(=O)NCC4CCC(CC4)CNC5=NC=CC(=N5)Cl

>  <InChI Std. ID>
InChI=1S/C33H43ClN4O2/c1-21-16-26-27(33(4,5)14-13-32(26,2)3)18-24(21)17-25-10-11-28(40-25)30(39)36-19-22-6-8-23(9-7-22)20-37-31-35-15-12-29(34)38-31/h10-12,15-16,18,22-23H,6-9,13-14,17,19-20H2,1-5H3,(H,36,39)(H,35,37,38)

>  <InChI Key>
AUMBLKQANNOJJN-UHFFFAOYSA-N

