
 CHEMBL282039

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.1446    1.4011    1.4006 C   0  0  0  0  0
    1.7142    0.9633    0.0446 C   0  0  0  0  0
    0.5833    0.5982   -0.9517 C   0  0  0  0  0
   -0.3148   -0.5111   -0.4868 C   0  0  0  0  0
    0.0500   -1.8263   -0.2689 C   0  0  0  0  0
   -1.0502   -2.5136    0.1670 N   0  0  0  0  0
   -2.1407   -1.6789    0.2274 C   0  0  0  0  0
   -3.4604   -1.9471    0.6120 C   0  0  0  0  0
   -4.3771   -0.8930    0.5655 C   0  0  0  0  0
   -3.9868    0.3772    0.1509 C   0  0  0  0  0
   -2.6617    0.6291   -0.2246 C   0  0  0  0  0
   -1.7146   -0.4163   -0.1867 C   0  0  0  0  0
    2.5413    2.0257   -0.5739 N   0  0  0  0  0
    3.7596    2.3426    0.2005 C   0  0  0  0  0
    4.6642    3.3026   -0.6128 C   0  0  0  0  0
    5.9306    3.6783    0.1225 C   0  0  0  0  0
    6.1383    5.0026    0.5408 C   0  0  0  0  0
    7.3010    5.3505    1.2304 C   0  0  0  0  0
    8.2686    4.3909    1.5171 C   0  0  0  0  0
    8.0764    3.0736    1.1036 C   0  0  0  0  0
    6.9176    2.7212    0.4078 C   0  0  0  0  0
    7.5398    6.9796    1.7318 Cl  0  0  0  0  0
    5.0074    2.6825   -1.8545 O   0  0  0  0  0
    1.9399    1.5941    2.1273 H   0  0  0  0  0
    0.5151    0.6206    1.8394 H   0  0  0  0  0
    0.5397    2.3089    1.3052 H   0  0  0  0  0
    2.3389    0.0732    0.1946 H   0  0  0  0  0
    1.0275    0.2936   -1.9094 H   0  0  0  0  0
   -0.0169    1.4918   -1.1667 H   0  0  0  0  0
    1.0020   -2.3282   -0.3808 H   0  0  0  0  0
   -1.0674   -3.4947    0.4079 H   0  0  0  0  0
   -3.7684   -2.9364    0.9341 H   0  0  0  0  0
   -5.4105   -1.0695    0.8552 H   0  0  0  0  0
   -4.7163    1.1825    0.1169 H   0  0  0  0  0
   -2.3727    1.6247   -0.5467 H   0  0  0  0  0
    1.9767    2.8727   -0.6656 H   0  0  0  0  0
    4.3015    1.4095    0.3970 H   0  0  0  0  0
    3.5082    2.8088    1.1589 H   0  0  0  0  0
    4.0983    4.2095   -0.8600 H   0  0  0  0  0
    5.3978    5.7686    0.3223 H   0  0  0  0  0
    9.1738    4.6629    2.0529 H   0  0  0  0  0
    8.8324    2.3215    1.3145 H   0  0  0  0  0
    6.7906    1.6931    0.0726 H   0  0  0  0  0
    4.1960    2.2057   -2.1197 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL282039

>  <PubChem CID>
11381882

>  <Formula>
C19H21ClN2O

>  <Molecular Weight>
328.840000

>  <IUPAC Name>
(1S)-1-(3-chlorophenyl)-2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]ethanol

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)NCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
C[C@@H](CC1=CNC2=CC=CC=C21)NC[C@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C19H21ClN2O/c1-13(9-15-11-22-18-8-3-2-7-17(15)18)21-12-19(23)14-5-4-6-16(20)10-14/h2-8,10-11,13,19,21-23H,9,12H2,1H3/t13-,19+/m0/s1

>  <InChI Key>
AGWBMRMDTWHPJM-ORAYPTAESA-N

