
 ML398

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2315    0.9711   -2.5058 C   0  0  0  0  0
   -0.0659    0.5644   -3.2204 C   0  0  0  0  0
   -0.4790   -0.7610   -2.8615 O   0  0  0  0  0
   -0.6270   -0.9243   -1.4397 C   0  0  0  0  0
    0.6567   -0.4852   -0.6987 C   0  0  0  0  0
    1.0707    0.8966   -1.0365 N   0  0  0  0  0
    2.3188    1.2222   -0.3229 C   0  0  0  0  0
    2.8090    2.6504   -0.4757 C   0  0  0  0  0
    1.9264    3.7352   -0.6024 C   0  0  0  0  0
    2.4131    5.0403   -0.7170 C   0  0  0  0  0
    3.7850    5.2748   -0.6741 C   0  0  0  0  0
    4.6748    4.2151   -0.5135 C   0  0  0  0  0
    4.1884    2.9112   -0.4126 C   0  0  0  0  0
    4.3855    6.8812   -0.8114 Cl  0  0  0  0  0
   -1.8860   -0.2284   -0.9004 C   0  0  0  0  0
   -3.1509   -0.7018   -1.6214 C   0  0  0  0  0
   -4.3864   -0.0511   -1.0482 C   0  0  0  0  0
   -5.1095   -0.6723   -0.0218 C   0  0  0  0  0
   -6.2386   -0.0557    0.5199 C   0  0  0  0  0
   -6.6514    1.1874    0.0436 C   0  0  0  0  0
   -5.9354    1.8163   -0.9727 C   0  0  0  0  0
   -4.8065    1.2015   -1.5156 C   0  0  0  0  0
    2.0435    0.3070   -2.8303 H   0  0  0  0  0
    1.4851    1.9887   -2.8214 H   0  0  0  0  0
    0.0957    0.5713   -4.3028 H   0  0  0  0  0
   -0.8750    1.2732   -3.0134 H   0  0  0  0  0
   -0.7475   -2.0022   -1.2769 H   0  0  0  0  0
    0.4950   -0.5753    0.3821 H   0  0  0  0  0
    1.4626   -1.1827   -0.9690 H   0  0  0  0  0
    3.1144    0.5328   -0.6353 H   0  0  0  0  0
    2.1644    1.0700    0.7535 H   0  0  0  0  0
    0.8513    3.5641   -0.6242 H   0  0  0  0  0
    1.7171    5.8656   -0.8356 H   0  0  0  0  0
    5.7456    4.3980   -0.4634 H   0  0  0  0  0
    4.8950    2.0941   -0.2783 H   0  0  0  0  0
   -1.8006    0.8607   -0.9979 H   0  0  0  0  0
   -1.9744   -0.4353    0.1747 H   0  0  0  0  0
   -3.2442   -1.7922   -1.5445 H   0  0  0  0  0
   -3.0936   -0.4774   -2.6932 H   0  0  0  0  0
   -4.7970   -1.6404    0.3626 H   0  0  0  0  0
   -6.7956   -0.5450    1.3143 H   0  0  0  0  0
   -7.5305    1.6670    0.4661 H   0  0  0  0  0
   -6.2547    2.7869   -1.3430 H   0  0  0  0  0
   -4.2534    1.7045   -2.3054 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
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
ML398

>  <PubChem CID>
72737723

>  <Formula>
C19H22ClNO

>  <Molecular Weight>
315.841000

>  <IUPAC Name>
(2R)-4-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)morpholine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1COC(CN1CC2=CC=C(C=C2)Cl)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CO[C@@H](CN1CC2=CC=C(C=C2)Cl)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/m1/s1

>  <InChI Key>
CVKXGRRJHJHUFY-LJQANCHMSA-N

