
 CHEMBL543948

 64 66  0  0  0  0  0  0  0  0999 V2000
    1.4669   -0.7251    1.3235 C   0  0  0  0  0
    2.5074   -0.6366    0.3031 N   0  0  0  0  0
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    5.1014    0.2796    1.0398 C   0  0  0  0  0
    8.6892    0.4669    1.7166 O   0  0  0  0  0
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    2.8410    4.2402    1.5951 C   0  0  0  0  0
    1.8978    4.2793    2.6232 C   0  0  0  0  0
    0.8029    3.4124    2.5999 C   0  0  0  0  0
    0.6385    2.5075    1.5437 C   0  0  0  0  0
   -4.7319    3.9803    0.3213 Cl  0  0  0  0  0
    1.5214    0.1462    2.0001 H   0  0  0  0  0
    1.5830   -1.6171    1.9742 H   0  0  0  0  0
    0.4616   -0.8045    0.8745 H   0  0  0  0  0
    3.3569   -2.4125    1.1008 H   0  0  0  0  0
    3.8581   -1.8107   -1.8701 H   0  0  0  0  0
    2.4688   -2.7504   -1.2511 H   0  0  0  0  0
    2.7860   -4.6114    0.0807 H   0  0  0  0  0
    4.4055   -4.6957    0.8722 H   0  0  0  0  0
    5.1643   -6.3013   -0.8339 H   0  0  0  0  0
    3.5152   -6.9016   -0.3760 H   0  0  0  0  0
    2.5408   -5.4434   -2.1945 H   0  0  0  0  0
    5.4623   -4.5612   -2.5861 H   0  0  0  0  0
    4.0060   -3.7206   -3.2141 H   0  0  0  0  0
    4.8829   -6.8171   -3.1555 H   0  0  0  0  0
    6.0481   -2.9505    0.4794 H   0  0  0  0  0
    8.2174   -2.0207    1.0681 H   0  0  0  0  0
    6.4377    1.8417    1.6561 H   0  0  0  0  0
    4.2635    0.9540    1.0766 H   0  0  0  0  0
    8.8121    1.3986    1.9511 H   0  0  0  0  0
    1.7418    2.1640   -1.5463 H   0  0  0  0  0
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    3.4309    3.3165   -0.2455 H   0  0  0  0  0
    3.6850    4.9158    1.6078 H   0  0  0  0  0
    2.0175    4.9836    3.4359 H   0  0  0  0  0
    0.0747    3.4456    3.4015 H   0  0  0  0  0
   -0.2178    1.8485    1.5417 H   0  0  0  0  0
   -3.3656    4.1334    0.3749 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
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  4 39  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
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  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543948

>  <PubChem CID>
45262752

>  <Formula>
C27H31ClN2O3

>  <Molecular Weight>
467.006000

>  <IUPAC Name>
N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylacetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C(CN1CCC(C1)O)C2=CC=C(C=C2)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=C(C=C2)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C27H30N2O3.ClH/c1-28(25(19-29-17-16-24(31)18-29)20-12-14-23(30)15-13-20)27(32)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-15,24-26,30-31H,16-19H2,1H3;1H/t24-,25+;/m0./s1

>  <InChI Key>
ANLKEWXZISPGTB-CLSOAGJSSA-N

