
 CHEMBL200312

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.4382   -1.6360    2.8897 C   0  0  0  0  0
    4.0454   -1.1848    2.3971 C   0  0  0  0  0
    3.6542   -2.0487    1.1800 C   0  0  0  0  0
    3.0452   -1.4351    3.5767 C   0  0  0  0  0
    1.6114   -1.0638    3.2978 C   0  0  0  0  0
    0.6502   -1.8014    2.6386 C   0  0  0  0  0
   -0.6140   -1.1318    2.5424 C   0  0  0  0  0
   -1.8200   -1.5288    1.9164 C   0  0  0  0  0
   -2.9437   -0.6983    1.9555 C   0  0  0  0  0
   -2.8902    0.5207    2.6170 C   0  0  0  0  0
   -1.7141    0.9374    3.2452 C   0  0  0  0  0
   -0.5808    0.1028    3.1929 C   0  0  0  0  0
    0.9709    0.4125    3.8713 S   0  0  0  0  0
    4.0505    0.2559    2.0460 N   0  0  0  0  0
    5.0247    0.6694    1.0221 C   0  0  0  0  0
    4.7796    2.1450    0.6147 C   0  0  0  0  0
    5.8071    2.6081   -0.4660 C   0  0  0  0  0
    5.5868    1.9663   -1.8380 C   0  0  0  0  0
    4.7058    2.9396   -2.6011 C   0  0  0  0  0
    4.6952    4.2144   -1.7717 C   0  0  0  0  0
    5.7388    4.0741   -0.7379 N   0  0  0  0  0
    7.0460    4.5862   -1.1934 C   0  0  0  0  0
    7.0544    6.0759   -1.4796 C   0  0  0  0  0
    7.4781    6.5514   -2.7305 C   0  0  0  0  0
    7.4717    7.9180   -3.0125 C   0  0  0  0  0
    7.0471    8.8271   -2.0443 C   0  0  0  0  0
    6.6309    8.3712   -0.7889 C   0  0  0  0  0
    6.6393    7.0001   -0.5076 C   0  0  0  0  0
    6.1933    9.3089    0.2019 C   0  0  0  0  0
    5.8462   10.0808    0.9981 N   0  0  0  0  0
    3.4226    2.2508    0.1637 O   0  0  0  0  0
    5.7899   -1.0103    3.7179 H   0  0  0  0  0
    6.1898   -1.5968    2.0937 H   0  0  0  0  0
    5.4095   -2.6722    3.2471 H   0  0  0  0  0
    4.4515   -2.0878    0.4299 H   0  0  0  0  0
    2.7572   -1.6659    0.6810 H   0  0  0  0  0
    3.4540   -3.0835    1.4816 H   0  0  0  0  0
    3.3955   -0.8989    4.4703 H   0  0  0  0  0
    3.0679   -2.4997    3.8505 H   0  0  0  0  0
    0.8425   -2.7789    2.2136 H   0  0  0  0  0
   -1.8723   -2.4814    1.3957 H   0  0  0  0  0
   -3.8618   -1.0105    1.4640 H   0  0  0  0  0
   -3.7689    1.1607    2.6451 H   0  0  0  0  0
   -1.6735    1.8929    3.7600 H   0  0  0  0  0
    4.1884    0.8141    2.8907 H   0  0  0  0  0
    4.8963    0.0409    0.1378 H   0  0  0  0  0
    6.0499    0.5589    1.3880 H   0  0  0  0  0
    4.8832    2.7846    1.5007 H   0  0  0  0  0
    6.8014    2.3447   -0.0816 H   0  0  0  0  0
    5.1415    0.9691   -1.8039 H   0  0  0  0  0
    6.5474    1.8655   -2.3589 H   0  0  0  0  0
    5.1129    3.1144   -3.6027 H   0  0  0  0  0
    3.6906    2.5442   -2.7140 H   0  0  0  0  0
    4.8011    5.1007   -2.4057 H   0  0  0  0  0
    3.7236    4.3283   -1.2772 H   0  0  0  0  0
    7.4018    4.0419   -2.0771 H   0  0  0  0  0
    7.7921    4.4175   -0.4053 H   0  0  0  0  0
    7.8038    5.8553   -3.5011 H   0  0  0  0  0
    7.7915    8.2724   -3.9895 H   0  0  0  0  0
    7.0393    9.8904   -2.2763 H   0  0  0  0  0
    6.3028    6.6379    0.4635 H   0  0  0  0  0
    2.9058    1.7141    0.7995 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 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 31  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 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>
CHEMBL200312

>  <PubChem CID>
44405854

>  <Formula>
C26H31N3OS

>  <Molecular Weight>
433.614000

>  <IUPAC Name>
3-[[(2R)-2-[(1R)-2-[[1-(1-benzothiophen-2-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=CC2=CC=CC=C2S1)NCC(C3CCCN3CC4=CC=CC(=C4)C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2S1)NC[C@H]([C@H]3CCCN3CC4=CC=CC(=C4)C#N)O

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

>  <InChI Key>
HCLQARMRCPEALF-DNQXCXABSA-N

