
 CHEMBL3793131

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.2676    0.9145   -6.5202 C   0  0  0  0  0
    3.8024    0.9875   -5.2037 O   0  0  0  0  0
    4.0547    2.2485   -4.7275 C   0  0  0  0  0
    5.0714    2.3905   -3.7716 C   0  0  0  0  0
    5.3705    3.6445   -3.2305 C   0  0  0  0  0
    4.6472    4.7781   -3.6240 C   0  0  0  0  0
    3.6184    4.6302   -4.5646 C   0  0  0  0  0
    3.3211    3.3762   -5.1078 C   0  0  0  0  0
    4.9462    6.1319   -3.0157 C   0  0  0  0  0
    4.6778    6.2026   -1.5685 N   0  0  0  0  0
    4.9937    7.5485   -1.0370 C   0  0  0  0  0
    3.9624    8.6333   -1.4051 C   0  0  0  0  0
    2.6268    8.2485   -1.0532 O   0  0  0  0  0
    2.2774    6.9890   -1.6570 C   0  0  0  0  0
    3.2701    5.8942   -1.2137 C   0  0  0  0  0
    0.8363    6.6439   -1.2672 C   0  0  0  0  0
    0.4494    5.4277   -1.9132 O   0  0  0  0  0
   -0.8181    4.9878   -1.6515 C   0  0  0  0  0
   -0.9952    3.6029   -1.6909 C   0  0  0  0  0
   -2.2547    3.0419   -1.4703 C   0  0  0  0  0
   -3.3506    3.8688   -1.2268 C   0  0  0  0  0
   -3.1842    5.2574   -1.2076 C   0  0  0  0  0
   -1.9169    5.8155   -1.4204 C   0  0  0  0  0
   -4.3105    6.1154   -0.9876 C   0  0  0  0  0
   -5.2154    6.8205   -0.8148 N   0  0  0  0  0
    6.0002    1.0332   -3.2375 Cl  0  0  0  0  0
    3.3438   -0.1249   -6.8537 H   0  0  0  0  0
    3.8394    1.5332   -7.2206 H   0  0  0  0  0
    2.2079    1.1880   -6.5283 H   0  0  0  0  0
    6.1571    3.7416   -2.4850 H   0  0  0  0  0
    3.0236    5.4891   -4.8697 H   0  0  0  0  0
    2.4951    3.3056   -5.8083 H   0  0  0  0  0
    4.4059    6.9065   -3.5723 H   0  0  0  0  0
    6.0118    6.3313   -3.1924 H   0  0  0  0  0
    5.9966    7.8620   -1.3505 H   0  0  0  0  0
    5.0298    7.4663    0.0570 H   0  0  0  0  0
    4.1903    9.5546   -0.8592 H   0  0  0  0  0
    3.9923    8.8735   -2.4737 H   0  0  0  0  0
    2.3064    7.1018   -2.7479 H   0  0  0  0  0
    3.2282    5.8017   -0.1196 H   0  0  0  0  0
    2.9778    4.9113   -1.5974 H   0  0  0  0  0
    0.2023    7.4782   -1.5874 H   0  0  0  0  0
    0.7489    6.5426   -0.1779 H   0  0  0  0  0
   -0.1440    2.9540   -1.8879 H   0  0  0  0  0
   -2.3797    1.9621   -1.4920 H   0  0  0  0  0
   -4.3317    3.4268   -1.0621 H   0  0  0  0  0
   -1.8192    6.8967   -1.4282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  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 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 47  1  0  0  0
 24 25  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3793131

>  <PubChem CID>
127031201

>  <Formula>
C20H21ClN2O3

>  <Molecular Weight>
372.849000

>  <IUPAC Name>
3-[[(2S)-4-[(3-chloro-4-methoxyphenyl)methyl]morpholin-2-yl]methoxy]benzonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2CCOC(C2)COC3=CC=CC(=C3)C#N)Cl

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCO[C@@H](C2)COC3=CC=CC(=C3)C#N)Cl

>  <InChI Std. ID>
InChI=1S/C20H21ClN2O3/c1-24-20-6-5-16(10-19(20)21)12-23-7-8-25-18(13-23)14-26-17-4-2-3-15(9-17)11-22/h2-6,9-10,18H,7-8,12-14H2,1H3/t18-/m0/s1

>  <InChI Key>
AVHARTJXRNCLOS-SFHVURJKSA-N

