
 CHEMBL358313

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.5281    0.3303   -1.7017 C   0  0  0  0  0
    2.8923   -0.1652   -1.2944 C   0  0  0  0  0
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    4.2780   -0.5564    2.0830 C   0  0  0  0  0
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    6.9611    1.1447    0.2654 C   0  0  0  0  0
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    7.5696    3.9751    1.2075 C   0  0  0  0  0
   10.0677    3.3994    1.1996 C   0  0  0  0  0
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    9.6828    3.4265    3.6566 C   0  0  0  0  0
   10.2699    3.1022    5.0638 C   0  0  0  0  0
   11.6370    3.6733    5.1763 N   0  0  0  0  0
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    1.0199   -0.4002   -2.3391 H   0  0  0  0  0
    1.5948    1.2959   -2.2125 H   0  0  0  0  0
    6.0396   -0.4443   -2.1282 H   0  0  0  0  0
    4.7801   -1.4798    2.3847 H   0  0  0  0  0
    3.2758   -0.5463    2.5215 H   0  0  0  0  0
    4.8349    0.3043    2.4620 H   0  0  0  0  0
    7.4463   -0.8968   -0.2645 H   0  0  0  0  0
    6.8049   -0.7287    1.3542 H   0  0  0  0  0
    6.1556    1.6718    0.7892 H   0  0  0  0  0
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    9.1025    0.9250    0.4252 H   0  0  0  0  0
    8.2968    1.2793    1.9509 H   0  0  0  0  0
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    7.2895    3.7711    2.2423 H   0  0  0  0  0
    6.6613    3.8946    0.6009 H   0  0  0  0  0
    7.9001    5.0170    1.1373 H   0  0  0  0  0
   10.1843    4.4884    1.1080 H   0  0  0  0  0
   10.7676    2.9658    0.4708 H   0  0  0  0  0
    8.7056    2.9392    3.6106 H   0  0  0  0  0
    9.5284    4.5107    3.5814 H   0  0  0  0  0
    9.6132    3.5396    5.8259 H   0  0  0  0  0
   10.2867    2.0147    5.2137 H   0  0  0  0  0
   13.5145    3.5547    4.1843 H   0  0  0  0  0
   12.6036    2.0279    4.1914 H   0  0  0  0  0
   11.9494    4.5457    2.5976 H   0  0  0  0  0
   12.5710    3.0127    1.9656 H   0  0  0  0  0
   12.6318    1.4176    6.2871 H   0  0  0  0  0
   13.7267    1.1889    8.4591 H   0  0  0  0  0
   13.9238    3.1408    9.9791 H   0  0  0  0  0
   12.9901    5.3172    9.3112 H   0  0  0  0  0
   11.0983    5.4961    5.2413 H   0  0  0  0  0
   10.7941    7.1637    5.7112 H   0  0  0  0  0
    3.6571   -3.0342   -0.5761 H   0  0  0  0  0
    7.3835   -4.7610   -3.3630 H   0  0  0  0  0
    7.1183   -2.3106   -3.0818 H   0  0  0  0  0
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    2.9794   -0.5783   -6.0953 H   0  0  0  0  0
    3.3136    1.1610   -5.7601 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  6  1  0  0  0
  5  9  1  0  0  0
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  6  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL358313

>  <PubChem CID>
10816832

>  <Formula>
C31H39F2N5O3

>  <Molecular Weight>
567.682000

>  <IUPAC Name>
methyl 3-[(4S)-5-[4-(2-carbamoylphenyl)piperazin-1-yl]-4-methylpentyl]-4-(3,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidine-5-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(N(C(=N1)C)CCCC(C)CN2CCN(CC2)C3=CC=CC=C3C(=O)N)C4=CC(=C(C=C4)F)F)C(=O)OC

>  <Isomeric SMILES>
CC1=C(C(N(C(=N1)C)CCC[C@H](C)CN2CCN(CC2)C3=CC=CC=C3C(=O)N)C4=CC(=C(C=C4)F)F)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C31H39F2N5O3/c1-20(19-36-14-16-37(17-15-36)27-10-6-5-9-24(27)30(34)39)8-7-13-38-22(3)35-21(2)28(31(40)41-4)29(38)23-11-12-25(32)26(33)18-23/h5-6,9-12,18,20,29H,7-8,13-17,19H2,1-4H3,(H2,34,39)/t20-,29?/m0/s1

>  <InChI Key>
BLFCXMMGSUUVCS-OORIHMLWSA-N

