
 CHEMBL342347

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.1032    0.8417   -0.5034 C   0  0  0  0  0
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    3.6336   -0.4322    3.1773 H   0  0  0  0  0
    5.1733    0.4015    2.8861 H   0  0  0  0  0
    7.1557   -0.6402   -0.3810 H   0  0  0  0  0
    6.8422   -0.6281    1.3356 H   0  0  0  0  0
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    7.3392    3.7929    1.8249 H   0  0  0  0  0
    8.7326    4.8539    1.6907 H   0  0  0  0  0
   10.8035    2.4526   -0.4180 H   0  0  0  0  0
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    9.5626    5.1425   -1.0824 H   0  0  0  0  0
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   14.1830    5.7564    0.3723 H   0  0  0  0  0
   12.7571    6.4835    1.0905 H   0  0  0  0  0
   12.9208    3.7980   -0.4086 H   0  0  0  0  0
   12.8033    4.0202    1.3424 H   0  0  0  0  0
   11.5621    8.7399   -2.0117 H   0  0  0  0  0
   12.5919   10.7080   -2.9080 H   0  0  0  0  0
   15.0612   10.9526   -2.9419 H   0  0  0  0  0
   16.4625    9.1405   -2.0604 H   0  0  0  0  0
   16.8408    8.2811    0.1266 H   0  0  0  0  0
   17.5348    6.6858    0.0634 H   0  0  0  0  0
    3.1539   -2.5841   -0.6409 H   0  0  0  0  0
    6.9622   -3.8244   -3.5815 H   0  0  0  0  0
    6.6572   -1.4542   -2.9278 H   0  0  0  0  0
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    2.8300    2.8801   -4.3892 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL342347

>  <PubChem CID>
10578926

>  <Formula>
C31H39F2N5O3

>  <Molecular Weight>
567.682000

>  <IUPAC Name>
methyl 3-[(4R)-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?/m1/s1

>  <InChI Key>
BLFCXMMGSUUVCS-CUXXENAFSA-N

