
 CHEMBL337435

 86 90  0  0  0  0  0  0  0  0999 V2000
    1.0261   -3.2422   -6.3757 C   0  0  0  0  0
    2.4005   -2.9915   -6.0162 N   0  0  0  0  0
    3.0111   -1.7849   -6.3167 C   0  0  0  0  0
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    6.9452    0.0588   -4.5773 H   0  0  0  0  0
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    6.9010    3.1009   -4.9466 H   0  0  0  0  0
    7.3339    1.9481   -6.2007 H   0  0  0  0  0
    8.8733    2.3923   -3.6081 H   0  0  0  0  0
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    9.0517    0.0259   -4.3133 H   0  0  0  0  0
   11.1977    1.7925   -2.7208 H   0  0  0  0  0
   12.1990    0.3149   -2.8247 H   0  0  0  0  0
   10.4604    0.1856   -2.5417 H   0  0  0  0  0
   17.0586   -0.1725   -4.1342 H   0  0  0  0  0
   17.2203   -1.9681   -5.7328 H   0  0  0  0  0
   16.2298   -3.3905   -7.4696 H   0  0  0  0  0
   13.8731   -3.0496   -8.1575 H   0  0  0  0  0
   12.5212   -1.3022   -7.1276 H   0  0  0  0  0
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   14.8388    3.6390   -4.9766 H   0  0  0  0  0
   14.3862    4.2818   -3.3677 H   0  0  0  0  0
    9.9078    4.4849   -3.6634 H   0  0  0  0  0
   10.3733    4.2626   -8.6040 H   0  0  0  0  0
    9.3232    2.4133   -7.4049 H   0  0  0  0  0
    5.6928   -3.6438   -4.2441 H   0  0  0  0  0
    7.0085   -2.9664   -5.2565 H   0  0  0  0  0
    7.3443   -5.3814   -4.8602 H   0  0  0  0  0
    5.7353   -5.7616   -5.4994 H   0  0  0  0  0
    6.6508   -4.5471   -8.7694 H   0  0  0  0  0
    5.4726   -5.5969   -7.9674 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL337435

>  <PubChem CID>
10952529

>  <Formula>
C35H39Cl2N5O5

>  <Molecular Weight>
680.627000

>  <IUPAC Name>
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C1(CCN(CC1)CCC(CN(C)C(=O)C2=C(C(=CC3=CC=CC=C32)C#N)OC)C4=CC(=C(C=C4)Cl)Cl)N5CCOCC5=O

>  <Isomeric SMILES>
CNC(=O)C1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=C(C(=CC3=CC=CC=C32)C#N)OC)C4=CC(=C(C=C4)Cl)Cl)N5CCOCC5=O

>  <InChI Std. ID>
InChI=1S/C35H39Cl2N5O5/c1-39-34(45)35(42-16-17-47-22-30(42)43)11-14-41(15-12-35)13-10-25(23-8-9-28(36)29(37)19-23)21-40(2)33(44)31-27-7-5-4-6-24(27)18-26(20-38)32(31)46-3/h4-9,18-19,25H,10-17,21-22H2,1-3H3,(H,39,45)/t25-/m1/s1

>  <InChI Key>
BCFFZBYIVJMBPO-RUZDIDTESA-N

