
 CHEMBL200041

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.7512    0.2377   -0.8894 C   0  0  0  0  0
    2.2200    0.3584   -1.3546 C   0  0  0  0  0
    2.8479   -1.0472   -1.3205 C   0  0  0  0  0
    2.2947    1.0003   -2.7770 C   0  0  0  0  0
    1.7341    0.2011   -3.9370 C   0  0  0  0  0
    0.3861   -0.0115   -4.1529 C   0  0  0  0  0
    0.0614   -0.9208   -5.5517 S   0  0  0  0  0
    1.7228   -0.9812   -5.9841 C   0  0  0  0  0
    2.2652   -1.5663   -7.1467 C   0  0  0  0  0
    3.6422   -1.5045   -7.3603 C   0  0  0  0  0
    4.4670   -0.8887   -6.4322 C   0  0  0  0  0
    3.9256   -0.3219   -5.2726 C   0  0  0  0  0
    2.5262   -0.3511   -5.0272 C   0  0  0  0  0
    2.8541    1.2601   -0.3551 N   0  0  0  0  0
    4.3107    1.4357   -0.4596 C   0  0  0  0  0
    4.8711    2.3867    0.6287 C   0  0  0  0  0
    6.4250    2.5109    0.6582 C   0  0  0  0  0
    7.1309    1.2005    1.0258 C   0  0  0  0  0
    7.9843    0.8314   -0.1757 C   0  0  0  0  0
    7.4846    1.7258   -1.2916 C   0  0  0  0  0
    7.0129    2.9628   -0.6418 N   0  0  0  0  0
    8.1231    3.9072   -0.3740 C   0  0  0  0  0
    8.7441    4.5097   -1.6186 C   0  0  0  0  0
    8.1608    5.6217   -2.2420 C   0  0  0  0  0
    8.7465    6.1904   -3.3757 C   0  0  0  0  0
    9.9110    5.6409   -3.9138 C   0  0  0  0  0
   10.4957    4.5225   -3.3148 C   0  0  0  0  0
    9.9206    3.9696   -2.1645 C   0  0  0  0  0
   11.6766    3.9320   -3.8798 C   0  0  0  0  0
   12.6228    3.4435   -4.3320 N   0  0  0  0  0
    4.3281    3.7050    0.4531 O   0  0  0  0  0
    0.2165    1.1884   -1.0006 H   0  0  0  0  0
    0.6846   -0.0571    0.1655 H   0  0  0  0  0
    0.2070   -0.5277   -1.4509 H   0  0  0  0  0
    2.8820   -1.4396   -0.2967 H   0  0  0  0  0
    3.8679   -1.0512   -1.7186 H   0  0  0  0  0
    2.2650   -1.7599   -1.9148 H   0  0  0  0  0
    3.3379    1.2295   -3.0165 H   0  0  0  0  0
    1.7832    1.9731   -2.7625 H   0  0  0  0  0
   -0.4415    0.3250   -3.5443 H   0  0  0  0  0
    1.6177   -2.0447   -7.8764 H   0  0  0  0  0
    4.0663   -1.9377   -8.2630 H   0  0  0  0  0
    5.5387   -0.8380   -6.6086 H   0  0  0  0  0
    4.5951    0.1622   -4.5667 H   0  0  0  0  0
    2.6190    0.9636    0.5920 H   0  0  0  0  0
    4.5385    1.8687   -1.4357 H   0  0  0  0  0
    4.8059    0.4658   -0.3690 H   0  0  0  0  0
    4.5377    2.0398    1.6148 H   0  0  0  0  0
    6.6365    3.2561    1.4382 H   0  0  0  0  0
    6.4280    0.3975    1.2689 H   0  0  0  0  0
    7.7757    1.3417    1.9013 H   0  0  0  0  0
    9.0403    1.0343    0.0370 H   0  0  0  0  0
    7.8920   -0.2291   -0.4290 H   0  0  0  0  0
    8.2353    1.8742   -2.0713 H   0  0  0  0  0
    6.6446    1.2410   -1.7997 H   0  0  0  0  0
    8.9099    3.4492    0.2400 H   0  0  0  0  0
    7.7395    4.7480    0.2209 H   0  0  0  0  0
    7.2475    6.0559   -1.8389 H   0  0  0  0  0
    8.2914    7.0616   -3.8414 H   0  0  0  0  0
   10.3530    6.0875   -4.8024 H   0  0  0  0  0
   10.3835    3.1025   -1.6952 H   0  0  0  0  0
    4.6235    3.9897   -0.4315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 14  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
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 21 22  1  0  0  0
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 22 56  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 61  1  0  0  0
 29 30  3  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL200041

>  <PubChem CID>
44405884

>  <Formula>
C26H31N3OS

>  <Molecular Weight>
433.614000

>  <IUPAC Name>
3-[[(2R)-2-[(1R)-2-[[1-(1-benzothiophen-3-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]pyrrolidin-1-yl]methyl]benzonitrile

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CC1=CSC2=CC=CC=C21)NCC(C3CCCN3CC4=CC=CC(=C4)C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CSC2=CC=CC=C21)NC[C@H]([C@H]3CCCN3CC4=CC=CC(=C4)C#N)O

>  <InChI Std. ID>
InChI=1S/C26H31N3OS/c1-26(2,14-21-18-31-25-11-4-3-9-22(21)25)28-16-24(30)23-10-6-12-29(23)17-20-8-5-7-19(13-20)15-27/h3-5,7-9,11,13,18,23-24,28,30H,6,10,12,14,16-17H2,1-2H3/t23-,24-/m1/s1

>  <InChI Key>
BNJSVXAJEDIILM-DNQXCXABSA-N

