
 CHEMBL3701931

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.8680   -0.3246   -0.9548 C   0  0  0  0  0
    1.5842    0.6528    0.1942 C   0  0  0  0  0
    0.2776    1.2407    0.1045 O   0  0  0  0  0
   -0.7744    0.2507    0.0216 C   0  0  0  0  0
   -0.4741   -0.7064   -1.1675 C   0  0  0  0  0
    0.8415   -1.3770   -1.0640 N   0  0  0  0  0
   -1.0447   -0.3982    1.3771 C   0  0  0  0  0
   -1.5793   -1.6862    1.4983 C   0  0  0  0  0
   -1.8163   -2.2576    2.7561 C   0  0  0  0  0
   -1.5146   -1.5739    3.9370 C   0  0  0  0  0
   -1.0716   -0.2525    3.8160 C   0  0  0  0  0
   -0.8359    0.3245    2.5615 C   0  0  0  0  0
   -1.7670   -2.0936    5.2153 N   0  0  0  0  0
   -1.6785   -3.5388    5.3887 C   0  0  0  0  0
   -1.9094   -3.9040    6.8301 C   0  0  0  0  0
   -3.1280   -3.6254    7.4461 C   0  0  0  0  0
   -3.4318   -3.9662    8.7187 N   0  0  0  0  0
   -2.4724   -4.6130    9.4086 C   0  0  0  0  0
   -1.2253   -4.9349    8.9011 C   0  0  0  0  0
   -0.9417   -4.5718    7.5869 C   0  0  0  0  0
   -2.9058   -5.0407   11.0120 Cl  0  0  0  0  0
    1.9112    0.2229   -1.9036 H   0  0  0  0  0
    2.8471   -0.7921   -0.8078 H   0  0  0  0  0
    2.3099    1.4722    0.1642 H   0  0  0  0  0
    1.6989    0.1566    1.1644 H   0  0  0  0  0
   -1.6861    0.8067   -0.2309 H   0  0  0  0  0
   -1.2536   -1.4654   -1.2834 H   0  0  0  0  0
   -0.4799   -0.1247   -2.0987 H   0  0  0  0  0
    0.8500   -1.9175   -0.1965 H   0  0  0  0  0
   -1.8391   -2.2761    0.6238 H   0  0  0  0  0
   -2.2563   -3.2500    2.7795 H   0  0  0  0  0
   -0.8944    0.3490    4.7042 H   0  0  0  0  0
   -0.4792    1.3529    2.5172 H   0  0  0  0  0
   -1.2379   -1.5910    5.9255 H   0  0  0  0  0
   -0.6905   -3.8929    5.0675 H   0  0  0  0  0
   -2.4350   -4.0633    4.7934 H   0  0  0  0  0
   -3.9192   -3.1052    6.9098 H   0  0  0  0  0
   -0.4951   -5.4600    9.5055 H   0  0  0  0  0
    0.0266   -4.8204    7.1596 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
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701931

>  <PubChem CID>
86766833

>  <Formula>
C16H18ClN3O

>  <Molecular Weight>
303.790000

>  <IUPAC Name>
N-[(6-chloropyridin-3-yl)methyl]-4-[(2S)-morpholin-2-yl]aniline

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C16H18ClN3O/c17-16-6-1-12(10-20-16)9-19-14-4-2-13(3-5-14)15-11-18-7-8-21-15/h1-6,10,15,18-19H,7-9,11H2/t15-/m1/s1

>  <InChI Key>
KKRDGEPWROLZPG-OAHLLOKOSA-N

