
 CHEMBL578205

 84 88  0  0  0  0  0  0  0  0999 V2000
    9.5269   11.0502  -14.6645 C   0  0  0  0  0
    8.4897    9.9440  -14.5074 C   0  0  0  0  0
    7.6833   10.0653  -13.2849 N   0  0  0  0  0
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    6.5135    9.0221  -10.7864 N   0  0  0  0  0
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    4.5313    9.6614   -9.4379 C   0  0  0  0  0
    3.7698    9.5731   -8.2545 C   0  0  0  0  0
    4.2174    8.8088   -7.1830 C   0  0  0  0  0
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    6.2057    8.2679   -8.4949 C   0  0  0  0  0
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    6.1311    7.3111   -6.3740 C   0  0  0  0  0
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   12.3731    8.0371   -8.0762 O   0  0  0  0  0
   13.5346    8.8508   -8.0386 C   0  0  0  0  0
    9.9520   11.0210  -15.6737 H   0  0  0  0  0
   10.3531   10.9317  -13.9572 H   0  0  0  0  0
    9.0806   12.0394  -14.5192 H   0  0  0  0  0
    8.9847    8.9669  -14.5643 H   0  0  0  0  0
    7.8185   10.0137  -15.3734 H   0  0  0  0  0
    9.2263   10.7300  -11.9864 H   0  0  0  0  0
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    8.2674    9.8524   -9.8933 H   0  0  0  0  0
    7.1981   11.0343  -10.6667 H   0  0  0  0  0
    4.9682    8.3397  -12.0736 H   0  0  0  0  0
    5.1984   10.1049  -12.0819 H   0  0  0  0  0
    7.0726    8.0241  -13.3100 H   0  0  0  0  0
    5.9940    9.1378  -14.1654 H   0  0  0  0  0
    4.1313   10.2832  -10.2347 H   0  0  0  0  0
    2.8238   10.1043   -8.1853 H   0  0  0  0  0
    3.6437    8.7141   -6.2675 H   0  0  0  0  0
    7.5398    6.6653   -9.0420 H   0  0  0  0  0
    8.3277    8.1380   -8.3447 H   0  0  0  0  0
    7.8971    5.8242   -5.3246 H   0  0  0  0  0
    9.3230    4.1657   -6.5416 H   0  0  0  0  0
    8.8061    4.8585   -8.0745 H   0  0  0  0  0
    6.4321    4.3392   -7.5340 H   0  0  0  0  0
    6.9002    3.7513   -5.9431 H   0  0  0  0  0
    8.2609    1.9286   -6.9947 H   0  0  0  0  0
    7.8033    2.5160   -8.6021 H   0  0  0  0  0
    5.4081    2.1310   -7.2405 H   0  0  0  0  0
    2.7289   -2.5150   -6.9846 H   0  0  0  0  0
    3.9814    1.5399   -9.7019 H   0  0  0  0  0
    3.5298    2.3231   -8.1701 H   0  0  0  0  0
    2.3108    1.4802   -9.1234 H   0  0  0  0  0
    4.9070   -3.4279   -6.1144 H   0  0  0  0  0
    6.0634   -2.1715   -5.6520 H   0  0  0  0  0
    6.2109   -2.9824   -7.2260 H   0  0  0  0  0
   10.2507    6.8282   -8.1439 H   0  0  0  0  0
   11.4547    8.0646   -3.5139 H   0  0  0  0  0
    9.3444    6.9294   -3.9334 H   0  0  0  0  0
   13.5573    8.8886   -3.3147 H   0  0  0  0  0
   15.0089    8.7002   -4.3043 H   0  0  0  0  0
   13.9696    7.2918   -4.0494 H   0  0  0  0  0
   14.3581    8.3315   -7.5398 H   0  0  0  0  0
   13.3311    9.8294   -7.5918 H   0  0  0  0  0
   13.8441    9.0289   -9.0735 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL578205

>  <PubChem CID>
25124736

>  <Formula>
C32H42N6O4

>  <Molecular Weight>
574.726000

>  <IUPAC Name>
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)C(CCCNC(=O)C4=C(NN=C4C)C)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=CC=CC3=C2CN(C3=O)[C@H](CCCNC(=O)C4=C(NN=C4C)C)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H42N6O4/c1-6-36-15-17-37(18-16-36)27-10-7-9-24-25(27)20-38(32(24)40)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-33-31(39)30-21(2)34-35-22(30)3/h7,9-10,12-13,19,26H,6,8,11,14-18,20H2,1-5H3,(H,33,39)(H,34,35)/t26-/m1/s1

>  <InChI Key>
MCLMTVYPCCWVBH-AREMUKBSSA-N

