
 CHEMBL454916

 75 77  0  0  0  0  0  0  0  0999 V2000
    2.1933    3.9299   -4.1965 C   0  0  0  0  0
    1.8956    2.7051   -3.3184 C   0  0  0  0  0
    1.2173    1.6263   -4.1564 C   0  0  0  0  0
    3.2078    2.2133   -2.6720 C   0  0  0  0  0
    3.0937    1.0748   -1.6208 C   0  0  0  0  0
    4.4444    0.6008   -1.0763 C   0  0  0  0  0
    5.4966    1.5462   -0.9660 C   0  0  0  0  0
    6.7867    1.1869   -0.5879 C   0  0  0  0  0
    7.0569   -0.1297   -0.2761 C   0  0  0  0  0
    6.0291   -1.0735   -0.3171 C   0  0  0  0  0
    4.7045   -0.7483   -0.7005 C   0  0  0  0  0
    3.6721   -1.7381   -0.6665 N   0  0  0  0  0
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    1.7231   -2.6402    0.6550 C   0  0  0  0  0
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    2.9627   -4.1418   -0.7950 C   0  0  0  0  0
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    2.5897   -3.6330    4.9720 C   0  0  0  0  0
    1.5007   -3.0749    5.1089 O   0  0  0  0  0
    3.7369   -3.4485    5.9670 C   0  0  0  0  0
    4.5399   -2.2345    5.7220 N   0  0  0  0  0
    5.2646   -2.2801    4.4564 C   0  0  0  0  0
    3.7347   -1.0161    5.8216 C   0  0  0  0  0
    2.3139    1.5585   -0.5254 O   0  0  0  0  0
    2.6183    4.7442   -3.5990 H   0  0  0  0  0
    1.2804    4.3088   -4.6679 H   0  0  0  0  0
    2.9089    3.6870   -4.9899 H   0  0  0  0  0
    1.2006    3.0272   -2.5339 H   0  0  0  0  0
    1.8952    1.2346   -4.9221 H   0  0  0  0  0
    0.3343    2.0302   -4.6640 H   0  0  0  0  0
    0.8829    0.7929   -3.5326 H   0  0  0  0  0
    3.6288    3.1009   -2.1833 H   0  0  0  0  0
    3.9106    1.9133   -3.4603 H   0  0  0  0  0
    2.5747    0.2219   -2.0706 H   0  0  0  0  0
    5.3291    2.5969   -1.1835 H   0  0  0  0  0
    7.5706    1.9375   -0.5406 H   0  0  0  0  0
    8.0585   -0.4277    0.0202 H   0  0  0  0  0
    6.3033   -2.0771   -0.0130 H   0  0  0  0  0
    2.3989   -0.5978    0.6331 H   0  0  0  0  0
    3.5095   -1.7029    1.4597 H   0  0  0  0  0
    1.1870   -2.5222    1.5957 H   0  0  0  0  0
    1.0056   -2.4670   -0.1564 H   0  0  0  0  0
    3.3316   -5.1661   -0.9176 H   0  0  0  0  0
    2.2489   -3.9477   -1.6035 H   0  0  0  0  0
    4.8383   -3.4419   -0.0726 H   0  0  0  0  0
    4.6356   -3.2420   -1.8336 H   0  0  0  0  0
    1.1029   -3.9851    2.8746 H   0  0  0  0  0
    1.9806   -6.9087    3.2025 H   0  0  0  0  0
    0.5806   -6.4183    2.2984 H   0  0  0  0  0
   -2.6321   -5.2666    5.7620 H   0  0  0  0  0
    0.7332   -7.1143    7.6927 H   0  0  0  0  0
    1.9791   -7.0984    5.5694 H   0  0  0  0  0
    3.7833   -4.8790    3.8139 H   0  0  0  0  0
    4.3822   -4.3352    5.9523 H   0  0  0  0  0
    3.3054   -3.4181    6.9757 H   0  0  0  0  0
    5.8923   -3.1765    4.4046 H   0  0  0  0  0
    5.9385   -1.4205    4.3715 H   0  0  0  0  0
    4.5997   -2.2723    3.5869 H   0  0  0  0  0
    3.2013   -0.9794    6.7779 H   0  0  0  0  0
    3.0036   -0.9231    5.0110 H   0  0  0  0  0
    4.3810   -0.1320    5.7893 H   0  0  0  0  0
    1.3964    1.6081   -0.8383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
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  5 37  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
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 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 61  1  0  0  0
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 22 23  2  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
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 34 35  1  0  0  0
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 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL454916

>  <PubChem CID>
25211670

>  <Formula>
C28H38Cl2N4O3

>  <Molecular Weight>
549.537000

>  <IUPAC Name>
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(1-hydroxy-3-methylbutyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C1=CC=CC=C1N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CN(C)C)O

>  <Isomeric SMILES>
CC(C)CC(C1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CN(C)C)O

>  <InChI Std. ID>
InChI=1S/C28H38Cl2N4O3/c1-19(2)15-26(35)22-7-5-6-8-25(22)33-11-13-34(14-12-33)28(37)24(31-27(36)18-32(3)4)16-20-9-10-21(29)17-23(20)30/h5-10,17,19,24,26,35H,11-16,18H2,1-4H3,(H,31,36)/t24-,26?/m1/s1

>  <InChI Key>
ADIWESTUTGHTPP-RMVMEJTISA-N

