
 CHEMBL353007

 77 82  0  0  0  0  0  0  0  0999 V2000
    2.1646    2.7428    7.1898 C   0  0  0  0  0
    1.8944    1.7992    5.6974 S   0  0  0  0  0
    3.1798    1.6205    5.0533 O   0  0  0  0  0
    1.0784    0.6537    6.0453 O   0  0  0  0  0
    0.9949    2.8628    4.7428 N   0  0  0  0  0
    1.7414    3.9482    4.0455 C   0  0  0  0  0
    0.7319    5.1190    3.8382 C   0  0  0  0  0
    0.2496    5.2051    2.3767 C   0  0  0  0  0
    1.3452    5.6893    1.4260 C   0  0  0  0  0
    1.9875    6.9147    1.9044 N   0  0  0  0  0
    2.4526    6.8975    3.2899 C   0  0  0  0  0
    1.3477    6.4666    4.2492 C   0  0  0  0  0
    2.3430    7.8755    0.9565 C   0  0  0  0  0
    2.1078    7.7119   -0.2472 O   0  0  0  0  0
    3.0127    9.1830    1.4342 C   0  0  0  0  0
    4.5233    9.0478    1.6899 C   0  0  0  0  0
    5.3658    8.6716    0.4899 C   0  0  0  0  0
    5.8623    9.6637   -0.3687 C   0  0  0  0  0
    6.6656    9.3213   -1.4591 C   0  0  0  0  0
    6.9759    7.9851   -1.6976 C   0  0  0  0  0
    6.4834    6.9876   -0.8596 C   0  0  0  0  0
    5.6784    7.3292    0.2302 C   0  0  0  0  0
    7.9788    7.5636   -3.0309 Cl  0  0  0  0  0
    2.7044   10.2101    0.4438 N   0  0  0  0  0
    2.5424   11.5344    0.7655 C   0  0  0  0  0
    2.6324   11.9273    1.9285 O   0  0  0  0  0
    2.1171   12.4592   -0.3979 C   0  0  0  0  0
    2.6244   13.8799   -0.0930 C   0  0  0  0  0
    2.5723   14.8081   -1.2785 C   0  0  0  0  0
    2.7628   16.1851   -1.0971 C   0  0  0  0  0
    2.7660   17.0469   -2.1928 C   0  0  0  0  0
    2.5838   16.5398   -3.4766 C   0  0  0  0  0
    2.3962   15.1704   -3.6653 C   0  0  0  0  0
    2.4004   14.2916   -2.5717 C   0  0  0  0  0
    2.1345   12.8253   -2.7908 C   0  0  0  0  0
    2.6039   11.9500   -1.7062 N   0  0  0  0  0
   -0.4039    4.7060    4.7502 C   0  0  0  0  0
   -1.5347    5.4377    5.0970 C   0  0  0  0  0
   -2.5002    4.8368    5.9069 C   0  0  0  0  0
   -2.3454    3.5115    6.3336 C   0  0  0  0  0
   -1.2112    2.7793    5.9755 C   0  0  0  0  0
   -0.2317    3.4050    5.2236 C   0  0  0  0  0
    1.2145    2.8846    7.7076 H   0  0  0  0  0
    2.6222    3.7008    6.9405 H   0  0  0  0  0
    2.8409    2.1690    7.8275 H   0  0  0  0  0
    2.5885    4.2730    4.6603 H   0  0  0  0  0
    2.1373    3.5594    3.1023 H   0  0  0  0  0
   -0.1324    4.2361    2.0307 H   0  0  0  0  0
   -0.5938    5.9068    2.3124 H   0  0  0  0  0
    2.1311    4.9358    1.3071 H   0  0  0  0  0
    0.9021    5.8437    0.4361 H   0  0  0  0  0
    2.8197    7.8736    3.6069 H   0  0  0  0  0
    3.3039    6.2083    3.3338 H   0  0  0  0  0
    1.7445    6.4197    5.2713 H   0  0  0  0  0
    0.5742    7.2462    4.2552 H   0  0  0  0  0
    2.5189    9.4967    2.3602 H   0  0  0  0  0
    4.7134    8.3102    2.4780 H   0  0  0  0  0
    4.9065    9.9966    2.0894 H   0  0  0  0  0
    5.6329   10.7134   -0.1916 H   0  0  0  0  0
    7.0474   10.1014   -2.1124 H   0  0  0  0  0
    6.7245    5.9446   -1.0467 H   0  0  0  0  0
    5.3055    6.5373    0.8755 H   0  0  0  0  0
    2.7985    9.9323   -0.5252 H   0  0  0  0  0
    1.0183   12.4529   -0.4086 H   0  0  0  0  0
    3.6650   13.8426    0.2559 H   0  0  0  0  0
    2.0212   14.3038    0.7207 H   0  0  0  0  0
    2.9149   16.5898   -0.0990 H   0  0  0  0  0
    2.9154   18.1130   -2.0447 H   0  0  0  0  0
    2.5876   17.2106   -4.3316 H   0  0  0  0  0
    2.2486   14.7897   -4.6734 H   0  0  0  0  0
    1.0547   12.6869   -2.9299 H   0  0  0  0  0
    2.6291   12.4997   -3.7130 H   0  0  0  0  0
    2.1773   11.0427   -1.8857 H   0  0  0  0  0
   -1.6841    6.4520    4.7392 H   0  0  0  0  0
   -3.3919    5.3921    6.1902 H   0  0  0  0  0
   -3.1194    3.0442    6.9384 H   0  0  0  0  0
   -1.1213    1.7439    6.2870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  5  1  0  0  0
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  2  3  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 12  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
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  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
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 11 53  1  0  0  0
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 12 55  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 24 25  1  0  0  0
 24 63  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 36  1  0  0  0
 27 28  1  0  0  0
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 35 71  1  0  0  0
 35 72  1  0  0  0
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 37 42  1  0  0  0
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 41 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL353007

>  <PubChem CID>
44383343

>  <Formula>
C32H35ClN4O4S

>  <Molecular Weight>
607.166000

>  <IUPAC Name>
N-[(2R)-3-(4-chlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)C6=CC=CC=C61

>  <Isomeric SMILES>
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C32H35ClN4O4S/c1-42(40,41)37-21-32(26-8-4-5-9-29(26)37)14-16-36(17-15-32)31(39)28(18-22-10-12-25(33)13-11-22)35-30(38)27-19-23-6-2-3-7-24(23)20-34-27/h2-13,27-28,34H,14-21H2,1H3,(H,35,38)/t27?,28-/m1/s1

>  <InChI Key>
AYRYPORYMTYECQ-PLYLYKGUSA-N

