
 CHEMBL3701944

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2101   -1.1065   -1.0469 C   0  0  0  0  0
    1.0665   -0.0128    0.0200 C   0  0  0  0  0
   -0.2364    0.5890    0.0120 O   0  0  0  0  0
   -1.2998   -0.3824    0.1545 C   0  0  0  0  0
   -1.1415   -1.4738   -0.9437 C   0  0  0  0  0
    0.1749   -2.1488   -0.9211 N   0  0  0  0  0
   -1.4326   -0.8645    1.5975 C   0  0  0  0  0
   -1.9682   -2.1159    1.9237 C   0  0  0  0  0
   -2.0877   -2.5272    3.2591 C   0  0  0  0  0
   -1.6600   -1.7163    4.3137 C   0  0  0  0  0
   -1.2131   -0.4309    3.9931 C   0  0  0  0  0
   -1.0961   -0.0128    2.6606 C   0  0  0  0  0
   -1.7868   -2.0774    5.6627 N   0  0  0  0  0
   -1.7290   -3.4979    5.9893 C   0  0  0  0  0
   -1.6249   -3.6864    7.4860 C   0  0  0  0  0
   -2.6695   -3.2752    8.3286 C   0  0  0  0  0
   -2.5947   -3.4853    9.7072 C   0  0  0  0  0
   -1.4730   -4.1073   10.2508 C   0  0  0  0  0
   -0.4225   -4.5135    9.4305 C   0  0  0  0  0
   -0.4981   -4.3023    8.0517 C   0  0  0  0  0
   -1.3760   -4.4076   12.1148 Br  0  0  0  0  0
    1.1396   -0.6602   -2.0464 H   0  0  0  0  0
    2.1992   -1.5707   -0.9704 H   0  0  0  0  0
    1.7919    0.7838   -0.1737 H   0  0  0  0  0
    1.2829   -0.4111    1.0173 H   0  0  0  0  0
   -2.2278    0.1618   -0.0626 H   0  0  0  0  0
   -1.9307   -2.2285   -0.8815 H   0  0  0  0  0
   -1.2557   -1.0007   -1.9277 H   0  0  0  0  0
    0.2841   -2.5925   -0.0069 H   0  0  0  0  0
   -2.3205   -2.7996    1.1565 H   0  0  0  0  0
   -2.5337   -3.4988    3.4483 H   0  0  0  0  0
   -0.9395    0.2658    4.7815 H   0  0  0  0  0
   -0.7322    0.9939    2.4588 H   0  0  0  0  0
   -1.1700   -1.5269    6.2559 H   0  0  0  0  0
   -0.8644   -3.9645    5.5006 H   0  0  0  0  0
   -2.6314   -4.0177    5.6458 H   0  0  0  0  0
   -3.5481   -2.7901    7.9063 H   0  0  0  0  0
   -3.4153   -3.1652   10.3435 H   0  0  0  0  0
    0.4539   -4.9994    9.8514 H   0  0  0  0  0
    0.3265   -4.6295    7.4216 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701944

>  <PubChem CID>
68325657

>  <Formula>
C17H19BrN2O

>  <Molecular Weight>
347.256000

>  <IUPAC Name>
N-[(4-bromophenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NCC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NCC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C17H19BrN2O/c18-15-5-1-13(2-6-15)11-20-16-7-3-14(4-8-16)17-12-19-9-10-21-17/h1-8,17,19-20H,9-12H2/t17-/m1/s1

>  <InChI Key>
MGTDIWDRSWFSMH-QGZVFWFLSA-N

