
 CHEMBL3793112

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.9304    1.6871   -0.6909 C   0  0  0  0  0
   -0.5788    1.7219   -0.4139 C   0  0  0  0  0
   -1.2313    0.5697   -0.9538 O   0  0  0  0  0
   -0.6897   -0.6669   -0.4511 C   0  0  0  0  0
    0.8585   -0.7099   -0.5386 C   0  0  0  0  0
    1.6035    0.5011   -0.1299 N   0  0  0  0  0
    1.8255    0.6330    1.3143 C   0  0  0  0  0
    2.6507   -0.4852    1.9157 C   0  0  0  0  0
    2.1548   -1.2227    3.0006 C   0  0  0  0  0
    2.9090   -2.2552    3.5617 C   0  0  0  0  0
    4.1679   -2.5515    3.0459 C   0  0  0  0  0
    4.6823   -1.8219    1.9765 C   0  0  0  0  0
    3.9267   -0.7893    1.4152 C   0  0  0  0  0
    5.0911   -3.8299    3.7343 Cl  0  0  0  0  0
   -1.2938   -1.0141    0.9179 C   0  0  0  0  0
   -0.8408   -2.3034    1.3320 O   0  0  0  0  0
   -1.3195   -2.7708    2.5255 C   0  0  0  0  0
   -0.5621   -3.7949    3.1025 C   0  0  0  0  0
   -0.9401   -4.3590    4.3220 C   0  0  0  0  0
   -2.0934   -3.9140    4.9629 C   0  0  0  0  0
   -2.8656   -2.9090    4.3815 C   0  0  0  0  0
   -2.4791   -2.3367    3.1655 C   0  0  0  0  0
    1.0824    1.6694   -1.7780 H   0  0  0  0  0
    1.4030    2.6090   -0.3325 H   0  0  0  0  0
   -1.0173    2.5995   -0.9004 H   0  0  0  0  0
   -0.7982    1.8072    0.6557 H   0  0  0  0  0
   -1.0476   -1.4416   -1.1425 H   0  0  0  0  0
    1.2524   -1.6127   -0.0598 H   0  0  0  0  0
    1.0995   -0.8417   -1.6034 H   0  0  0  0  0
    0.8838    0.7387    1.8600 H   0  0  0  0  0
    2.3860    1.5581    1.5065 H   0  0  0  0  0
    1.1703   -1.0073    3.4105 H   0  0  0  0  0
    2.5038   -2.8238    4.3946 H   0  0  0  0  0
    5.6636   -2.0518    1.5737 H   0  0  0  0  0
    4.3280   -0.2268    0.5739 H   0  0  0  0  0
   -2.3838   -1.0082    0.8002 H   0  0  0  0  0
   -1.0365   -0.2652    1.6723 H   0  0  0  0  0
    0.3364   -4.1491    2.6013 H   0  0  0  0  0
   -0.3376   -5.1450    4.7666 H   0  0  0  0  0
   -2.3965   -4.3564    5.9091 H   0  0  0  0  0
   -3.7773   -2.5747    4.8730 H   0  0  0  0  0
   -3.1183   -1.5720    2.7403 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  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
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3793112

>  <PubChem CID>
127053198

>  <Formula>
C18H20ClNO2

>  <Molecular Weight>
317.813000

>  <IUPAC Name>
(2S)-4-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)morpholine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C18H20ClNO2/c19-16-8-6-15(7-9-16)12-20-10-11-21-18(13-20)14-22-17-4-2-1-3-5-17/h1-9,18H,10-14H2/t18-/m0/s1

>  <InChI Key>
ADLDHPQXYLISLU-SFHVURJKSA-N

