
 CHEMBL3701969

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.2142   -1.5403    0.1420 C   0  0  0  0  0
    2.7261   -0.3047   -0.6189 C   0  0  0  0  0
    1.2026   -0.2258   -0.6379 C   0  0  0  0  0
    0.5228   -0.1746   -1.8670 C   0  0  0  0  0
   -0.8712   -0.0808   -1.9094 C   0  0  0  0  0
   -1.5987   -0.0285   -0.7239 C   0  0  0  0  0
   -0.9458   -0.0738    0.5051 C   0  0  0  0  0
    0.4479   -0.1739    0.5476 C   0  0  0  0  0
   -3.3137    0.0976   -0.7764 Cl  0  0  0  0  0
    3.2391    0.9225   -0.0199 N   0  0  0  0  0
    4.5271    1.4065   -0.1845 C   0  0  0  0  0
    4.8905    2.5690    0.5099 C   0  0  0  0  0
    6.1396    3.1786    0.3331 C   0  0  0  0  0
    7.0688    2.6516   -0.5666 C   0  0  0  0  0
    6.7073    1.4946   -1.2722 C   0  0  0  0  0
    5.4524    0.8945   -1.0949 C   0  0  0  0  0
    8.4334    3.2709   -0.8252 C   0  0  0  0  0
    8.7279    4.6808   -0.2375 C   0  0  0  0  0
    9.0041    4.6927    1.2134 N   0  0  0  0  0
   10.0428    3.6936    1.5075 C   0  0  0  0  0
    9.6859    2.3074    0.9535 C   0  0  0  0  0
    9.4813    2.3455   -0.4655 O   0  0  0  0  0
    4.3049   -1.6245    0.1001 H   0  0  0  0  0
    2.7932   -2.4534   -0.2933 H   0  0  0  0  0
    2.9333   -1.5123    1.1994 H   0  0  0  0  0
    3.0660   -0.3838   -1.6587 H   0  0  0  0  0
    1.0764   -0.1986   -2.8033 H   0  0  0  0  0
   -1.3792   -0.0415   -2.8695 H   0  0  0  0  0
   -1.5117   -0.0260    1.4312 H   0  0  0  0  0
    0.9399   -0.1997    1.5173 H   0  0  0  0  0
    2.8214    1.1615    0.8726 H   0  0  0  0  0
    4.1877    3.0284    1.2011 H   0  0  0  0  0
    6.3612    4.0706    0.9138 H   0  0  0  0  0
    7.4087    1.0513   -1.9773 H   0  0  0  0  0
    5.2302    0.0133   -1.6870 H   0  0  0  0  0
    8.5035    3.3856   -1.9157 H   0  0  0  0  0
    7.9029    5.3685   -0.4546 H   0  0  0  0  0
    9.6162    5.0821   -0.7435 H   0  0  0  0  0
    9.3377    5.6167    1.4849 H   0  0  0  0  0
   10.9909    4.0282    1.0693 H   0  0  0  0  0
   10.1821    3.6309    2.5917 H   0  0  0  0  0
   10.5131    1.6155    1.1430 H   0  0  0  0  0
    8.7992    1.8956    1.4486 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701969

>  <PubChem CID>
68325581

>  <Formula>
C18H21ClN2O

>  <Molecular Weight>
316.829000

>  <IUPAC Name>
N-[1-(4-chlorophenyl)ethyl]-4-[(2S)-morpholin-2-yl]aniline

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)Cl)NC2=CC=C(C=C2)C3CNCCO3

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)Cl)NC2=CC=C(C=C2)[C@H]3CNCCO3

>  <InChI Std. ID>
InChI=1S/C18H21ClN2O/c1-13(14-2-6-16(19)7-3-14)21-17-8-4-15(5-9-17)18-12-20-10-11-22-18/h2-9,13,18,20-21H,10-12H2,1H3/t13?,18-/m1/s1

>  <InChI Key>
JFIRPSVVFUGHGX-PQJIZZRHSA-N

