
 CHEMBL446925

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.4080    0.8939   -0.6102 C   0  0  0  0  0
   -0.2899    0.1024   -0.1040 N   0  0  0  0  0
    0.7103    0.9560    0.5449 C   0  0  0  0  0
    1.7981    0.0967    1.2033 C   0  0  0  0  0
    2.3080   -0.9821    0.2913 C   0  0  0  0  0
    1.6477   -1.3350   -0.8300 C   0  0  0  0  0
    0.3185   -0.6887   -1.1894 C   0  0  0  0  0
    2.1607   -2.3286   -1.8639 C   0  0  0  0  0
    3.6381   -2.7906   -1.7484 C   0  0  0  0  0
    3.8606   -3.8702   -0.7609 N   0  0  0  0  0
    2.8554   -4.9466   -0.8842 C   0  0  0  0  0
    1.4329   -4.3842   -0.9129 C   0  0  0  0  0
    1.2648   -3.4449   -1.9805 O   0  0  0  0  0
    5.0004   -3.9809    0.0638 C   0  0  0  0  0
    5.2917   -5.3028    1.0672 S   0  0  0  0  0
    5.8764   -2.9129   -0.0671 N   0  0  0  0  0
    6.8678   -2.3926    0.8061 C   0  0  0  0  0
    7.8570   -1.5453    0.2646 C   0  0  0  0  0
    8.8575   -0.9915    1.0652 C   0  0  0  0  0
    8.8723   -1.2682    2.4276 C   0  0  0  0  0
    7.8826   -2.0682    2.9925 C   0  0  0  0  0
    6.8760   -2.6130    2.1871 C   0  0  0  0  0
   10.1063   -0.6031    3.4236 Cl  0  0  0  0  0
    7.8626   -1.1574   -1.4250 Cl  0  0  0  0  0
   -1.8981    1.4341    0.2073 H   0  0  0  0  0
   -2.1685    0.2446   -1.0582 H   0  0  0  0  0
   -1.0918    1.6254   -1.3628 H   0  0  0  0  0
    0.2433    1.5716    1.3239 H   0  0  0  0  0
    1.1646    1.6446   -0.1811 H   0  0  0  0  0
    1.4119   -0.3703    2.1173 H   0  0  0  0  0
    2.6330    0.7448    1.4950 H   0  0  0  0  0
    3.2429   -1.4503    0.5798 H   0  0  0  0  0
    0.4829   -0.0604   -2.0754 H   0  0  0  0  0
   -0.3950   -1.4737   -1.4684 H   0  0  0  0  0
    2.0989   -1.8040   -2.8265 H   0  0  0  0  0
    4.2715   -1.9191   -1.5707 H   0  0  0  0  0
    3.9459   -3.2205   -2.7105 H   0  0  0  0  0
    3.0728   -5.4599   -1.8287 H   0  0  0  0  0
    2.9216   -5.6816   -0.0808 H   0  0  0  0  0
    0.7211   -5.1989   -1.0788 H   0  0  0  0  0
    1.1744   -3.9125    0.0420 H   0  0  0  0  0
    5.9876   -2.5848   -1.0194 H   0  0  0  0  0
    9.6186   -0.3495    0.6303 H   0  0  0  0  0
    7.8802   -2.2702    4.0608 H   0  0  0  0  0
    6.0980   -3.1889    2.6778 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL446925

>  <PubChem CID>
44577947

>  <Formula>
C17H21Cl2N3OS

>  <Molecular Weight>
386.335000

>  <IUPAC Name>
N-(2,4-dichlorophenyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)morpholine-4-carbothioamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC=C(C1)C2CN(CCO2)C(=S)NC3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CN1CCC=C(C1)C2CN(CCO2)C(=S)NC3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C17H21Cl2N3OS/c1-21-6-2-3-12(10-21)16-11-22(7-8-23-16)17(24)20-15-5-4-13(18)9-14(15)19/h3-5,9,16H,2,6-8,10-11H2,1H3,(H,20,24)

>  <InChI Key>
AJQMZYILDVZKNE-UHFFFAOYSA-N

