
 CHEMBL3701925

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2582   -0.4155   -1.2554 C   0  0  0  0  0
   -2.7732   -1.7510   -0.6748 C   0  0  0  0  0
   -1.3425   -1.8037   -0.5825 O   0  0  0  0  0
   -0.8052   -0.7182    0.2071 C   0  0  0  0  0
   -1.3170    0.6415   -0.3487 C   0  0  0  0  0
   -2.7894    0.7379   -0.4667 N   0  0  0  0  0
   -0.9901   -1.0019    1.6923 C   0  0  0  0  0
   -0.6081   -2.2551    2.1978 C   0  0  0  0  0
   -0.7669   -2.5706    3.5534 C   0  0  0  0  0
   -1.3096   -1.6454    4.4540 C   0  0  0  0  0
   -1.6721   -0.3931    3.9495 C   0  0  0  0  0
   -1.5029   -0.0680    2.5974 C   0  0  0  0  0
   -1.5279   -2.0380    5.7867 N   0  0  0  0  0
   -2.3982   -1.5067    6.6790 C   0  0  0  0  0
   -3.2733   -0.5529    6.4536 N   0  0  0  0  0
   -4.0320   -0.2952    7.5753 C   0  0  0  0  0
   -3.7217   -1.0663    8.6937 C   0  0  0  0  0
   -2.4397   -2.1388    8.2865 S   0  0  0  0  0
   -4.4073   -0.9192    9.9111 C   0  0  0  0  0
   -5.4300    0.0319    9.9730 C   0  0  0  0  0
   -5.7619    0.8123    8.8705 C   0  0  0  0  0
   -5.0672    0.6572    7.6670 C   0  0  0  0  0
   -6.2985    0.2378   11.4459 Cl  0  0  0  0  0
   -2.8982   -0.3059   -2.2853 H   0  0  0  0  0
   -4.3526   -0.4022   -1.2911 H   0  0  0  0  0
   -3.0877   -2.5696   -1.3303 H   0  0  0  0  0
   -3.2146   -1.9367    0.3112 H   0  0  0  0  0
    0.2792   -0.7344    0.0357 H   0  0  0  0  0
   -0.9463    1.4775    0.2541 H   0  0  0  0  0
   -0.9003    0.7834   -1.3546 H   0  0  0  0  0
   -3.1923    0.6580    0.4680 H   0  0  0  0  0
   -0.1981   -3.0072    1.5249 H   0  0  0  0  0
   -0.4805   -3.5639    3.8901 H   0  0  0  0  0
   -2.0837    0.3695    4.6057 H   0  0  0  0  0
   -1.7929    0.9315    2.2858 H   0  0  0  0  0
   -1.0042   -2.8528    6.0777 H   0  0  0  0  0
   -4.1519   -1.5281   10.7725 H   0  0  0  0  0
   -6.5616    1.5463    8.9333 H   0  0  0  0  0
   -5.3178    1.2590    6.7989 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3701925

>  <PubChem CID>
86766832

>  <Formula>
C17H16ClN3OS

>  <Molecular Weight>
345.845000

>  <IUPAC Name>
6-chloro-N-[4-[(2S)-morpholin-2-yl]phenyl]-1,3-benzothiazol-2-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NC4=C(S3)C=C(C=C4)Cl

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NC4=C(S3)C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H16ClN3OS/c18-12-3-6-14-16(9-12)23-17(21-14)20-13-4-1-11(2-5-13)15-10-19-7-8-22-15/h1-6,9,15,19H,7-8,10H2,(H,20,21)/t15-/m1/s1

>  <InChI Key>
BAOBADUPYUALTB-OAHLLOKOSA-N

