
 CHEMBL1762705

 67 70  0  0  0  0  0  0  0  0999 V2000
    6.7153    0.0411    0.7602 C   0  0  0  0  0
    5.3984    0.7994    0.8271 C   0  0  0  0  0
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    5.1141    2.2944   -1.1917 C   0  0  0  0  0
    4.8825    2.4029   -2.4028 O   0  0  0  0  0
    5.6319    3.5208   -0.4283 C   0  0  0  0  0
    7.1061    3.5536   -0.3259 N   0  0  0  0  0
    7.7682    3.7306   -1.6456 C   0  0  0  0  0
    7.5758    5.1088   -2.3363 C   0  0  0  0  0
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    7.5365    4.6850    0.5251 C   0  0  0  0  0
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    7.8187    7.5917   -3.3861 N   0  0  0  0  0
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    7.7222    9.9560   -3.2926 N   0  0  0  0  0
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    7.8387    8.6641   -1.2852 C   0  0  0  0  0
    7.7830    8.8212   -5.3550 N   0  0  0  0  0
    8.3580    9.9942   -6.0068 C   0  0  0  0  0
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    7.7748   12.0040   -7.4600 C   0  0  0  0  0
    7.6763   13.2472   -6.8174 C   0  0  0  0  0
    8.1154   14.4128   -7.4520 C   0  0  0  0  0
    8.6629   14.3408   -8.7305 C   0  0  0  0  0
    8.7797   13.1124   -9.3772 C   0  0  0  0  0
    8.3387   11.9466   -8.7431 C   0  0  0  0  0
    9.1933   15.7769   -9.5170 Cl  0  0  0  0  0
    7.0652   -0.1925    1.7710 H   0  0  0  0  0
    7.4864    0.6316    0.2575 H   0  0  0  0  0
    6.6102   -0.9038    0.2189 H   0  0  0  0  0
    5.5511    1.7109    1.4068 H   0  0  0  0  0
    4.6613    0.2083    1.3810 H   0  0  0  0  0
    5.0093   -0.7363   -1.4258 H   0  0  0  0  0
    3.9105    0.3397   -2.2468 H   0  0  0  0  0
    1.5043   -3.3190    0.7143 H   0  0  0  0  0
    0.0212    0.5144    0.6920 H   0  0  0  0  0
    2.0242    1.3876   -0.4893 H   0  0  0  0  0
    5.1700    3.5333    0.5648 H   0  0  0  0  0
    5.2333    4.4061   -0.9376 H   0  0  0  0  0
    7.4752    2.9293   -2.3328 H   0  0  0  0  0
    8.8456    3.5823   -1.4861 H   0  0  0  0  0
    8.2419    5.1271   -3.2082 H   0  0  0  0  0
    6.5427    5.1968   -2.6951 H   0  0  0  0  0
    7.7939    6.7935    0.6298 H   0  0  0  0  0
    6.2443    6.3315   -0.0964 H   0  0  0  0  0
    8.6080    4.5606    0.7331 H   0  0  0  0  0
    7.0432    4.6231    1.5034 H   0  0  0  0  0
    7.7596   10.8040   -1.4251 H   0  0  0  0  0
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    8.1392    7.9215   -5.6556 H   0  0  0  0  0
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    6.4443   11.0162   -6.1036 H   0  0  0  0  0
    6.8231   10.0911   -7.5348 H   0  0  0  0  0
    7.2442   13.3166   -5.8207 H   0  0  0  0  0
    8.0218   15.3704   -6.9469 H   0  0  0  0  0
    9.2053   13.0567  -10.3756 H   0  0  0  0  0
    8.4260   10.9958   -9.2647 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762705

>  <PubChem CID>
54581020

>  <Formula>
C26H31BrClN7O

>  <Molecular Weight>
572.936000

>  <IUPAC Name>
N-[(3-bromopyridin-4-yl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC1=C(C=NC=C1)Br)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCN(CC1=C(C=NC=C1)Br)C(=O)CN2CCN(CC2)C3=NC(=NC=C3)NCCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H31BrClN7O/c1-2-34(18-21-8-10-29-17-23(21)27)25(36)19-33-13-15-35(16-14-33)24-9-12-31-26(32-24)30-11-7-20-3-5-22(28)6-4-20/h3-6,8-10,12,17H,2,7,11,13-16,18-19H2,1H3,(H,30,31,32)

>  <InChI Key>
MLTPNRWKWZEDMK-UHFFFAOYSA-N

