
 CHEMBL161841

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.7986    0.7022   -2.9805 C   0  0  0  0  0
    4.0346    0.1482   -2.5336 O   0  0  0  0  0
    5.0971    1.0171   -2.4787 C   0  0  0  0  0
    5.2404    2.0775   -3.3874 C   0  0  0  0  0
    6.3192    2.9666   -3.3039 C   0  0  0  0  0
    7.3113    2.7213   -2.3398 C   0  0  0  0  0
    7.1942    1.6611   -1.4406 C   0  0  0  0  0
    6.0961    0.7919   -1.5115 C   0  0  0  0  0
    6.0796   -0.3473   -0.5385 C   0  0  0  0  0
    6.7257   -0.2850    0.5014 O   0  0  0  0  0
    5.3507   -1.4529   -0.9046 N   0  0  0  0  0
    5.2025   -2.6638   -0.1029 C   0  0  0  0  0
    4.3856   -2.4171    1.1703 C   0  0  0  0  0
    4.2262   -3.7221    1.9612 C   0  0  0  0  0
    5.4737   -4.4760    2.1743 N   0  0  0  0  0
    5.4409   -5.8266    1.5779 C   0  0  0  0  0
    5.3978   -5.9117    0.0415 C   0  0  0  0  0
    6.7000   -4.9353   -0.7908 S   0  0  0  0  0
    6.5466   -3.3808    0.2027 C   0  0  0  0  0
    6.6566   -3.7388    1.6935 C   0  0  0  0  0
    8.7023    3.7440   -2.2325 Cl  0  0  0  0  0
    6.4912    3.9245   -4.3200 N   0  0  0  0  0
    1.9979    0.0279   -2.6613 H   0  0  0  0  0
    2.7754    0.7550   -4.0731 H   0  0  0  0  0
    2.6053    1.6839   -2.5339 H   0  0  0  0  0
    4.5250    2.2119   -4.1932 H   0  0  0  0  0
    7.9713    1.4947   -0.6969 H   0  0  0  0  0
    4.8201   -1.3942   -1.7687 H   0  0  0  0  0
    4.5792   -3.2998   -0.7440 H   0  0  0  0  0
    3.3958   -2.0202    0.9127 H   0  0  0  0  0
    4.8596   -1.6541    1.8002 H   0  0  0  0  0
    3.4635   -4.3400    1.4703 H   0  0  0  0  0
    3.8116   -3.4771    2.9464 H   0  0  0  0  0
    6.3191   -6.3810    1.9356 H   0  0  0  0  0
    4.5806   -6.3750    1.9834 H   0  0  0  0  0
    5.5174   -6.9554   -0.2677 H   0  0  0  0  0
    4.4250   -5.5822   -0.3366 H   0  0  0  0  0
    7.4043   -2.7620   -0.0797 H   0  0  0  0  0
    6.7754   -2.8254    2.2909 H   0  0  0  0  0
    7.5691   -4.3167    1.8941 H   0  0  0  0  0
    5.6305    4.2909   -4.7129 H   0  0  0  0  0
    7.1489    4.6588   -4.0613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL161841

>  <PubChem CID>
21760354

>  <Formula>
C15H20ClN3O2S

>  <Molecular Weight>
341.854000

>  <IUPAC Name>
4-amino-5-chloro-2-methoxy-N-(4-thia-1-azabicyclo[3.3.1]nonan-6-yl)benzamide

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN3CCSC2C3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN3CCSC2C3)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H20ClN3O2S/c1-21-13-7-11(17)10(16)6-9(13)15(20)18-12-2-3-19-4-5-22-14(12)8-19/h6-7,12,14H,2-5,8,17H2,1H3,(H,18,20)

>  <InChI Key>
DYVBLFGHVSQOMB-UHFFFAOYSA-N

