
 CHEMBL3794174

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.8037    1.8281   -1.9459 C   0  0  0  0  0
    1.1041    1.3519   -3.2287 C   0  0  0  0  0
    1.2107   -0.0664   -3.4065 O   0  0  0  0  0
    0.7194   -0.7947   -2.2632 C   0  0  0  0  0
    1.4509   -0.3409   -0.9805 C   0  0  0  0  0
    1.3280    1.1157   -0.7378 N   0  0  0  0  0
    2.1138    1.5530    0.4303 C   0  0  0  0  0
    1.6747    0.9281    1.7385 C   0  0  0  0  0
    0.5905    1.4518    2.4566 C   0  0  0  0  0
    0.1867    0.8521    3.6482 C   0  0  0  0  0
    0.8392   -0.2799    4.1316 C   0  0  0  0  0
    1.9148   -0.8145    3.4251 C   0  0  0  0  0
    2.3349   -0.2081    2.2386 C   0  0  0  0  0
    0.3325   -1.0331    5.5943 Cl  0  0  0  0  0
   -0.8418    1.3876    4.3230 F   0  0  0  0  0
   -0.8110   -0.7041   -2.1458 C   0  0  0  0  0
   -1.2780   -1.5652   -1.1028 O   0  0  0  0  0
   -2.4930   -1.2188   -0.5736 C   0  0  0  0  0
   -3.4971   -0.5332   -1.2623 C   0  0  0  0  0
   -4.6885   -0.1999   -0.6149 C   0  0  0  0  0
   -4.8891   -0.5676    0.7144 C   0  0  0  0  0
   -3.9020   -1.2802    1.3946 C   0  0  0  0  0
   -2.7099   -1.6097    0.7481 C   0  0  0  0  0
    2.8841    1.6727   -2.0656 H   0  0  0  0  0
    1.6301    2.9049   -1.8345 H   0  0  0  0  0
    1.5782    1.8221   -4.0967 H   0  0  0  0  0
    0.0505    1.6499   -3.2451 H   0  0  0  0  0
    0.9825   -1.8467   -2.4300 H   0  0  0  0  0
    1.0469   -0.9090   -0.1365 H   0  0  0  0  0
    2.5134   -0.6022   -1.0785 H   0  0  0  0  0
    2.0176    2.6420    0.5411 H   0  0  0  0  0
    3.1852    1.3626    0.2805 H   0  0  0  0  0
    0.0515    2.3233    2.0956 H   0  0  0  0  0
    2.4265   -1.7027    3.7865 H   0  0  0  0  0
    3.1705   -0.6395    1.6902 H   0  0  0  0  0
   -1.2598   -1.0140   -3.0977 H   0  0  0  0  0
   -1.1038    0.3343   -1.9536 H   0  0  0  0  0
   -3.3778   -0.2493   -2.3027 H   0  0  0  0  0
   -5.4600    0.3482   -1.1498 H   0  0  0  0  0
   -5.8140   -0.3027    1.2186 H   0  0  0  0  0
   -4.0577   -1.5735    2.4293 H   0  0  0  0  0
   -1.9393   -2.1577    1.2838 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3794174

>  <PubChem CID>
127053219

>  <Formula>
C18H19ClFNO2

>  <Molecular Weight>
335.803000

>  <IUPAC Name>
(2S)-4-[(4-chloro-3-fluorophenyl)methyl]-2-(phenoxymethyl)morpholine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC(CN1CC2=CC(=C(C=C2)Cl)F)COC3=CC=CC=C3

>  <Isomeric SMILES>
C1CO[C@@H](CN1CC2=CC(=C(C=C2)Cl)F)COC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H19ClFNO2/c19-17-7-6-14(10-18(17)20)11-21-8-9-22-16(12-21)13-23-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-13H2/t16-/m0/s1

>  <InChI Key>
AGYGTYMOSGAOBE-INIZCTEOSA-N

