
 CHEMBL434548

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.1527    5.0455    3.6503 C   0  0  0  0  0
    2.0331    5.9966    4.8424 C   0  0  0  0  0
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    4.7353    3.2540    3.7950 N   0  0  0  0  0
    5.2907    1.9845    3.3044 C   0  0  0  0  0
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    7.0438   -1.6867    1.6345 C   0  0  0  0  0
    6.3913   -0.4510    1.7313 C   0  0  0  0  0
    9.1525   -3.3393    1.7417 Cl  0  0  0  0  0
   10.8350   -0.6642    2.5101 Cl  0  0  0  0  0
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    1.2615    5.1727    3.0210 H   0  0  0  0  0
    2.9994    5.3357    3.0210 H   0  0  0  0  0
    1.8812    7.0182    4.4753 H   0  0  0  0  0
    2.9581    6.0137    5.4267 H   0  0  0  0  0
    1.7774    4.0067    6.8743 H   0  0  0  0  0
    0.0300    3.9064    6.7428 H   0  0  0  0  0
    1.1475    2.1770    5.3370 H   0  0  0  0  0
    0.1348    3.2646    4.4014 H   0  0  0  0  0
    2.1419    2.9619    3.1441 H   0  0  0  0  0
    3.5302    2.1276    5.0678 H   0  0  0  0  0
    3.7902    3.7748    5.5998 H   0  0  0  0  0
    4.4456    1.3586    2.9902 H   0  0  0  0  0
    5.7426    1.5001    4.1811 H   0  0  0  0  0
    7.8044    2.9810    3.5095 H   0  0  0  0  0
    8.0922    3.3860    1.8234 H   0  0  0  0  0
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    6.1560    4.9416    1.8553 H   0  0  0  0  0
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    4.5786    4.6457   -2.2029 H   0  0  0  0  0
    7.7075    4.7079   -1.8082 H   0  0  0  0  0
    6.0183    2.8864   -3.7274 H   0  0  0  0  0
    7.4762    2.4342   -2.8286 H   0  0  0  0  0
    5.9411    7.0247   -2.3090 H   0  0  0  0  0
    6.3365    7.5074   -3.9364 H   0  0  0  0  0
    7.9965    8.4182   -2.4275 H   0  0  0  0  0
    8.3135    6.8487   -1.6955 H   0  0  0  0  0
   10.1270    7.2453   -3.2347 H   0  0  0  0  0
    9.7278    5.5313   -5.0713 H   0  0  0  0  0
    9.4307    4.9449   -3.4337 H   0  0  0  0  0
    7.3580    5.8488   -5.4945 H   0  0  0  0  0
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    9.1637    8.8708   -4.4313 H   0  0  0  0  0
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    6.4705   -2.5735    1.3728 H   0  0  0  0  0
    5.3199   -0.4282    1.5380 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL434548

>  <PubChem CID>
44392439

>  <Formula>
C28H39Cl2F2N3O2

>  <Molecular Weight>
558.536000

>  <IUPAC Name>
(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(CCC1CN2CC(CCC2=O)(CCN3CC(C3)N4CCC(CC4)O)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <Isomeric SMILES>
C1CC(CCC1CN2C[C@@](CCC2=O)(CCN3CC(C3)N4CCC(CC4)O)C5=CC(=C(C=C5)Cl)Cl)(F)F

>  <InChI Std. ID>
InChI=1S/C28H39Cl2F2N3O2/c29-24-2-1-21(15-25(24)30)27(11-14-33-17-22(18-33)34-12-6-23(36)7-13-34)8-5-26(37)35(19-27)16-20-3-9-28(31,32)10-4-20/h1-2,15,20,22-23,36H,3-14,16-19H2/t27-/m1/s1

>  <InChI Key>
CATLUVQPBGZMNF-HHHXNRCGSA-N

