
 CHEMBL3701929

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2177   -0.7899   -1.5671 C   0  0  0  0  0
    1.3190    0.1069   -0.3260 C   0  0  0  0  0
    0.1188    0.8607   -0.0994 O   0  0  0  0  0
   -1.0560    0.0220   -0.0073 C   0  0  0  0  0
   -1.1455   -0.8716   -1.2787 C   0  0  0  0  0
    0.0592   -1.6997   -1.5045 N   0  0  0  0  0
   -1.1398   -0.6816    1.3451 C   0  0  0  0  0
   -1.8049   -1.9009    1.5179 C   0  0  0  0  0
   -1.8864   -2.5105    2.7783 C   0  0  0  0  0
   -1.2956   -1.9368    3.9074 C   0  0  0  0  0
   -0.7038   -0.6791    3.7499 C   0  0  0  0  0
   -0.6211   -0.0644    2.4940 C   0  0  0  0  0
   -1.3960   -2.4872    5.1929 N   0  0  0  0  0
   -1.4727   -3.9383    5.3080 C   0  0  0  0  0
   -1.5050   -4.3364    6.7664 C   0  0  0  0  0
   -2.5769   -3.9387    7.5826 C   0  0  0  0  0
   -2.6426   -4.3356    8.9221 C   0  0  0  0  0
   -1.6299   -5.1362    9.4597 C   0  0  0  0  0
   -0.5555   -5.5297    8.6560 C   0  0  0  0  0
   -0.4920   -5.1321    7.3178 C   0  0  0  0  0
   -1.6463   -5.6776   11.0999 Cl  0  0  0  0  0
   -4.0014   -3.8118    9.8515 Cl  0  0  0  0  0
    1.1284   -0.1687   -2.4663 H   0  0  0  0  0
    2.1335   -1.3806   -1.6727 H   0  0  0  0  0
    2.1328    0.8266   -0.4605 H   0  0  0  0  0
    1.5556   -0.4855    0.5652 H   0  0  0  0  0
   -1.9123    0.7088   -0.0366 H   0  0  0  0  0
   -2.0269   -1.5199   -1.2565 H   0  0  0  0  0
   -1.2724   -0.2230   -2.1548 H   0  0  0  0  0
    0.1792   -2.3077   -0.6921 H   0  0  0  0  0
   -2.2942   -2.4027    0.6875 H   0  0  0  0  0
   -2.4437   -3.4400    2.8494 H   0  0  0  0  0
   -0.2922   -0.1569    4.6100 H   0  0  0  0  0
   -0.1444    0.9117    2.4195 H   0  0  0  0  0
   -0.6974   -2.0939    5.8197 H   0  0  0  0  0
   -0.6092   -4.4004    4.8117 H   0  0  0  0  0
   -2.3830   -4.3341    4.8409 H   0  0  0  0  0
   -3.3654   -3.3153    7.1616 H   0  0  0  0  0
    0.2358   -6.1531    9.0665 H   0  0  0  0  0
    0.3502   -5.4560    6.7094 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  7  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 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 36  1  0  0  0
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 15 20  1  0  0  0
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 17 22  1  0  0  0
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 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701929

>  <PubChem CID>
68325808

>  <Formula>
C17H18Cl2N2O

>  <Molecular Weight>
337.244000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H18Cl2N2O/c18-15-6-1-12(9-16(15)19)10-21-14-4-2-13(3-5-14)17-11-20-7-8-22-17/h1-6,9,17,20-21H,7-8,10-11H2/t17-/m1/s1

>  <InChI Key>
FBQKSMQDCGXVFK-QGZVFWFLSA-N

