
 CHEMBL540553

 94 99  0  0  0  0  0  0  0  0999 V2000
    5.1340    1.4913   -3.5676 C   0  0  0  0  0
    4.6446    2.5700   -2.7865 O   0  0  0  0  0
    3.4236    2.4603   -2.1687 C   0  0  0  0  0
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    2.5535    1.3495   -2.1171 C   0  0  0  0  0
    3.0095    0.1909   -2.6900 O   0  0  0  0  0
    2.0774   -0.7623   -3.1807 C   0  0  0  0  0
    0.5669    0.3390   -1.2647 O   0  0  0  0  0
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    0.8311    4.8651    0.9108 O   0  0  0  0  0
    1.7188    6.3008   -0.6248 N   0  0  0  0  0
    1.1105    7.4502    0.0288 C   0  0  0  0  0
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    3.7710    8.6751   -1.4539 C   0  0  0  0  0
    4.2674    8.2283   -0.0585 C   0  0  0  0  0
    5.6593    8.6611    0.1802 N   0  0  0  0  0
    6.0679    8.6287    1.5906 C   0  0  0  0  0
    6.2825    7.2213    2.1600 C   0  0  0  0  0
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    5.8575    2.8472    2.3669 C   0  0  0  0  0
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    8.1108    2.5631    1.5850 C   0  0  0  0  0
    8.1936    3.9345    1.3276 C   0  0  0  0  0
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    9.3259    7.2961    0.5027 O   0  0  0  0  0
    9.4378    6.6512    2.6651 N   0  0  0  0  0
    8.8985    6.2642    3.9734 C   0  0  0  0  0
    9.8905    5.4054    4.7689 C   0  0  0  0  0
   11.1710    6.0436    4.8705 O   0  0  0  0  0
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    1.3941   10.7104   -7.4363 Cl  0  0  0  0  0
    1.7591   12.5703   -4.7913 Cl  0  0  0  0  0
    4.4401    1.2239   -4.3712 H   0  0  0  0  0
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    6.0606    1.8250   -4.0451 H   0  0  0  0  0
    3.8231    4.4427   -1.4780 H   0  0  0  0  0
    0.0485    2.8236   -0.2955 H   0  0  0  0  0
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    2.5364   -1.2507   -4.0467 H   0  0  0  0  0
    1.1400   -0.3174   -3.5278 H   0  0  0  0  0
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   -0.3367    0.7261    0.5796 H   0  0  0  0  0
    1.6386    7.6391    0.9671 H   0  0  0  0  0
    0.0596    7.2432    0.2682 H   0  0  0  0  0
    0.2717    8.7135   -1.4873 H   0  0  0  0  0
    1.4065    9.5647   -0.4427 H   0  0  0  0  0
    1.4640    6.3035   -2.6353 H   0  0  0  0  0
    3.1726    6.2060   -2.1672 H   0  0  0  0  0
    3.8231    9.7727   -1.4645 H   0  0  0  0  0
    4.4779    8.3410   -2.2213 H   0  0  0  0  0
    4.1595    7.1495    0.0770 H   0  0  0  0  0
    3.6274    8.7150    0.6866 H   0  0  0  0  0
    5.3273    9.1567    2.2057 H   0  0  0  0  0
    6.9942    9.2064    1.7055 H   0  0  0  0  0
    6.6314    7.3238    3.1913 H   0  0  0  0  0
    5.2864    6.7771    2.2337 H   0  0  0  0  0
    7.6041    6.0220   -0.8324 H   0  0  0  0  0
    5.9200    5.9232   -0.3900 H   0  0  0  0  0
    7.5958    8.4917   -0.5610 H   0  0  0  0  0
    6.4063    7.9629   -1.6855 H   0  0  0  0  0
    5.0471    4.8034    2.3106 H   0  0  0  0  0
    4.9318    2.4244    2.7510 H   0  0  0  0  0
    6.8747    0.9532    2.3036 H   0  0  0  0  0
    8.9566    1.9178    1.3619 H   0  0  0  0  0
    9.1162    4.3117    0.8888 H   0  0  0  0  0
    7.9520    5.7347    3.8873 H   0  0  0  0  0
    8.7172    7.2019    4.5119 H   0  0  0  0  0
    9.5170    5.2510    5.7859 H   0  0  0  0  0
   10.0200    4.4198    4.3062 H   0  0  0  0  0
   12.7104    6.7064    3.6829 H   0  0  0  0  0
   11.8708    5.2696    3.0830 H   0  0  0  0  0
   10.7744    8.1489    3.1621 H   0  0  0  0  0
   11.2558    7.2427    1.7176 H   0  0  0  0  0
    2.1249   10.8859   -2.6006 H   0  0  0  0  0
    1.6619    8.0328   -6.6286 H   0  0  0  0  0
    2.0936    6.9897   -4.4940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL540553

>  <PubChem CID>
9853506

>  <Formula>
C38H45Cl2N3O6

>  <Molecular Weight>
710.693000

>  <IUPAC Name>
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(morpholine-4-carbonyl)-4-phenylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N5CCOCC5)C6=CC(=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N5CCOCC5)C6=CC(=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C38H45Cl2N3O6/c1-46-32-23-27(24-33(47-2)34(32)48-3)35(44)43-18-12-37(26-43,29-9-10-30(39)31(40)25-29)11-15-41-16-13-38(14-17-41,28-7-5-4-6-8-28)36(45)42-19-21-49-22-20-42/h4-10,23-25H,11-22,26H2,1-3H3/t37-/m0/s1

>  <InChI Key>
QNQBWJMVOBQXKB-QNGWXLTQSA-N

