
 CHEMBL1762701

 75 79  0  0  0  0  0  0  0  0999 V2000
    4.1763   -1.7012   -3.1957 C   0  0  0  0  0
    2.9464   -0.9334   -2.7789 C   0  0  0  0  0
    3.2552    0.5217   -3.1183 C   0  0  0  0  0
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    0.0040   12.3753   -6.9597 C   0  0  0  0  0
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    4.0654   -2.0280   -4.2351 H   0  0  0  0  0
    2.7895   -1.0319   -1.6984 H   0  0  0  0  0
    2.0586   -1.3222   -3.2823 H   0  0  0  0  0
    3.1602    1.1467   -2.2225 H   0  0  0  0  0
    6.1188   -0.8857   -3.7356 H   0  0  0  0  0
    5.6102   -0.5417   -2.0640 H   0  0  0  0  0
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    2.9826    1.8428   -4.7955 H   0  0  0  0  0
    0.1553   -0.0990   -4.2490 H   0  0  0  0  0
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    1.7332    5.1348   -6.9160 H   0  0  0  0  0
    0.7348    7.1652   -6.0893 H   0  0  0  0  0
    1.0830    6.7553   -4.3947 H   0  0  0  0  0
    4.8265    6.9363   -4.9908 H   0  0  0  0  0
    3.6344    6.6200   -3.7240 H   0  0  0  0  0
    4.1760    4.9989   -6.2741 H   0  0  0  0  0
    4.5925    4.5062   -4.6511 H   0  0  0  0  0
    4.7963   11.3525   -5.7849 H   0  0  0  0  0
    4.8947    8.8829   -5.9739 H   0  0  0  0  0
   -0.2166   10.5930   -4.8959 H   0  0  0  0  0
    1.0903   13.2710   -5.2845 H   0  0  0  0  0
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   -0.8734   11.7315   -7.1046 H   0  0  0  0  0
    0.8357   11.8437   -7.4384 H   0  0  0  0  0
    1.8859   13.9702   -8.1370 H   0  0  0  0  0
    1.5423   16.1130   -9.3121 H   0  0  0  0  0
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  1  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1762701

>  <PubChem CID>
54580024

>  <Formula>
C29H36ClN7O2

>  <Molecular Weight>
550.104000

>  <IUPAC Name>
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(OC1)CN(CC2=CC=NC=C2)C(=O)CN3CCN(CC3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC(OC1)CN(CC2=CC=NC=C2)C(=O)CN3CCN(CC3)C4=NC(=NC=C4)NCCC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C29H36ClN7O2/c30-25-5-3-23(4-6-25)9-13-32-29-33-14-10-27(34-29)36-17-15-35(16-18-36)22-28(38)37(21-26-2-1-19-39-26)20-24-7-11-31-12-8-24/h3-8,10-12,14,26H,1-2,9,13,15-22H2,(H,32,33,34)

>  <InChI Key>
YXAPAHXXQYBYMZ-UHFFFAOYSA-N

