
 CHEMBL371936

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.2716    2.5902    0.2828 C   0  0  0  0  0
    1.7389    1.2609    0.8517 C   0  0  0  0  0
    2.8931    0.6286    1.6745 C   0  0  0  0  0
    0.5693    1.4934    1.8612 C   0  0  0  0  0
   -0.6256    2.2275    1.3382 C   0  0  0  0  0
   -0.9386    3.5719    1.3467 C   0  0  0  0  0
   -2.2006    3.7339    0.7132 C   0  0  0  0  0
   -3.0099    4.8467    0.4153 C   0  0  0  0  0
   -4.2248    4.6509   -0.2510 C   0  0  0  0  0
   -4.6361    3.3706   -0.6167 C   0  0  0  0  0
   -3.8536    2.2492   -0.3220 C   0  0  0  0  0
   -2.6429    2.4632    0.3473 C   0  0  0  0  0
   -1.6917    1.5667    0.7779 N   0  0  0  0  0
    1.3946    0.2484   -0.1758 N   0  0  0  0  0
    0.7974    0.7348   -1.4288 C   0  0  0  0  0
    0.5736   -0.4657   -2.3760 C   0  0  0  0  0
   -0.3369   -0.1242   -3.5638 C   0  0  0  0  0
    0.1652    1.0311   -4.2381 O   0  0  0  0  0
   -0.6451    2.1101   -4.4659 C   0  0  0  0  0
   -1.8530    2.3684   -3.8115 C   0  0  0  0  0
   -2.5889    3.5220   -4.1040 C   0  0  0  0  0
   -2.1227    4.4387   -5.0400 C   0  0  0  0  0
   -0.9125    4.2051   -5.6870 C   0  0  0  0  0
   -0.1727    3.0466   -5.4034 C   0  0  0  0  0
    1.0730    2.8434   -6.0838 C   0  0  0  0  0
    2.0818    2.7017   -6.6461 N   0  0  0  0  0
    1.8508   -0.9160   -2.8603 O   0  0  0  0  0
    1.5232    3.1217   -0.3133 H   0  0  0  0  0
    3.1489    2.4252   -0.3536 H   0  0  0  0  0
    2.5789    3.2645    1.0912 H   0  0  0  0  0
    3.7687    0.4204    1.0477 H   0  0  0  0  0
    2.5834   -0.3150    2.1401 H   0  0  0  0  0
    3.2208    1.2992    2.4778 H   0  0  0  0  0
    0.9496    2.0558    2.7259 H   0  0  0  0  0
    0.2400    0.5260    2.2668 H   0  0  0  0  0
   -0.3190    4.3607    1.7533 H   0  0  0  0  0
   -2.6957    5.8463    0.7003 H   0  0  0  0  0
   -4.8530    5.5082   -0.4800 H   0  0  0  0  0
   -5.5847    3.2402   -1.1325 H   0  0  0  0  0
   -4.1815    1.2530   -0.5988 H   0  0  0  0  0
   -1.7426    0.5647    0.6552 H   0  0  0  0  0
    2.2333   -0.2762   -0.4442 H   0  0  0  0  0
    1.4784    1.4403   -1.9171 H   0  0  0  0  0
   -0.1533    1.2328   -1.2442 H   0  0  0  0  0
    0.1268   -1.3052   -1.8301 H   0  0  0  0  0
   -1.3719   -0.0444   -3.2285 H   0  0  0  0  0
   -0.3021   -0.9447   -4.2899 H   0  0  0  0  0
   -2.2532    1.7190   -3.0417 H   0  0  0  0  0
   -3.5241    3.7102   -3.5818 H   0  0  0  0  0
   -2.6933    5.3387   -5.2542 H   0  0  0  0  0
   -0.5432    4.9311   -6.4096 H   0  0  0  0  0
    2.1625   -0.2425   -3.4945 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 14  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL371936

>  <PubChem CID>
44405808

>  <Formula>
C22H25N3O2

>  <Molecular Weight>
363.461000

>  <IUPAC Name>
2-[(2S)-2-hydroxy-3-[[1-(1H-indol-2-yl)-2-methylpropan-2-yl]amino]propoxy]benzonitrile

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=CC2=CC=CC=C2N1)NCC(COC3=CC=CC=C3C#N)O

>  <Isomeric SMILES>
CC(C)(CC1=CC2=CC=CC=C2N1)NC[C@@H](COC3=CC=CC=C3C#N)O

>  <InChI Std. ID>
InChI=1S/C22H25N3O2/c1-22(2,12-18-11-16-7-3-5-9-20(16)25-18)24-14-19(26)15-27-21-10-6-4-8-17(21)13-23/h3-11,19,24-26H,12,14-15H2,1-2H3/t19-/m0/s1

>  <InChI Key>
AXRVCNULDRURKD-IBGZPJMESA-N

