
 CHEMBL542653

 75 77  0  0  0  0  0  0  0  0999 V2000
    4.8195    0.5977    1.6741 C   0  0  0  0  0
    5.3003   -0.5319    0.7373 C   0  0  0  0  0
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    4.1085   -0.2027   -4.9706 C   0  0  0  0  0
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    6.4639   -0.0399   -0.0115 N   0  0  0  0  0
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    5.6336    0.9022    2.3670 H   0  0  0  0  0
    3.9488    0.2666    2.2809 H   0  0  0  0  0
    6.5229   -1.4380    2.3138 H   0  0  0  0  0
    6.1071   -2.5672    0.9835 H   0  0  0  0  0
    4.8534   -2.1106    2.1922 H   0  0  0  0  0
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    2.4973   -1.7547   -1.9841 H   0  0  0  0  0
    4.8285   -2.5421   -3.7654 H   0  0  0  0  0
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    3.1739   -0.4876   -5.5066 H   0  0  0  0  0
    2.4091    1.6575   -6.0685 H   0  0  0  0  0
    2.6781    4.1112   -6.0997 H   0  0  0  0  0
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    1.3413   -7.0324    0.5102 H   0  0  0  0  0
    2.2845   -5.5339    0.8173 H   0  0  0  0  0
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    1.0823   -3.1922    0.6227 H   0  0  0  0  0
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    0.7387   -2.6089   -1.7366 H   0  0  0  0  0
   -0.9092   -6.8500   -0.5402 H   0  0  0  0  0
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   -2.8162   -6.2437    3.7842 H   0  0  0  0  0
   -1.4205   -5.3753    5.6509 H   0  0  0  0  0
    0.8068   -4.3701    5.1750 H   0  0  0  0  0
    1.6342   -4.2336    2.8309 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL542653

>  <PubChem CID>
22875145

>  <Formula>
C27H37ClN4O5S

>  <Molecular Weight>
565.126000

>  <IUPAC Name>
2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N.Cl

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N.Cl

>  <InChI Std. ID>
InChI=1S/C27H36N4O5S.ClH/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H/t22-;/m1./s1

>  <InChI Key>
MHSYJMYLVYEDSA-VZYDHVRKSA-N

