
 CHEMBL3604610

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.2527    5.2655    2.4036 C   0  0  0  0  0
    3.0370    4.1733    1.7201 C   0  0  0  0  0
    2.4843    3.1483    1.3414 O   0  0  0  0  0
    4.3727    4.4900    1.6267 N   0  0  0  0  0
    5.2889    3.6636    1.0380 C   0  0  0  0  0
    5.1267    2.4904    0.4895 N   0  0  0  0  0
    6.3400    2.0349    0.0037 C   0  0  0  0  0
    7.4205    2.8933    0.2059 C   0  0  0  0  0
    6.8706    4.3002    1.0337 S   0  0  0  0  0
    8.7185    2.5709   -0.2279 C   0  0  0  0  0
    8.9496    1.3485   -0.8920 C   0  0  0  0  0
    7.8621    0.4878   -1.0997 C   0  0  0  0  0
    6.5694    0.8150   -0.6593 C   0  0  0  0  0
   10.3136    0.9939   -1.3322 C   0  0  0  0  0
   11.1563    1.9381   -1.9484 C   0  0  0  0  0
   12.4774    1.6276   -2.2789 C   0  0  0  0  0
   12.8976    0.3278   -1.9812 C   0  0  0  0  0
   12.1284   -0.6311   -1.4219 N   0  0  0  0  0
   10.8608   -0.2715   -1.1119 C   0  0  0  0  0
   14.5126   -0.1918   -2.2940 Cl  0  0  0  0  0
   13.3935    2.5627   -2.8354 N   0  0  0  0  0
   13.1052    3.8418   -3.2774 C   0  0  0  0  0
   11.9719    4.2997   -3.3869 O   0  0  0  0  0
   14.2616    4.7274   -3.6430 C   0  0  0  0  0
   15.6069    4.3395   -3.5745 C   0  0  0  0  0
   16.6215    5.2542   -3.8838 C   0  0  0  0  0
   16.3059    6.5583   -4.2606 C   0  0  0  0  0
   14.9749    6.9538   -4.3391 C   0  0  0  0  0
   13.9608    6.0440   -4.0345 C   0  0  0  0  0
    2.4483    5.2371    3.4789 H   0  0  0  0  0
    1.1839    5.1132    2.2278 H   0  0  0  0  0
    2.5295    6.2451    2.0023 H   0  0  0  0  0
    4.7212    5.3643    1.9887 H   0  0  0  0  0
    9.5333    3.2652   -0.0362 H   0  0  0  0  0
    7.9966   -0.4574   -1.6237 H   0  0  0  0  0
    5.7376    0.1372   -0.8283 H   0  0  0  0  0
   10.7579    2.9296   -2.1407 H   0  0  0  0  0
   10.2816   -1.0587   -0.6333 H   0  0  0  0  0
   14.3390    2.2141   -2.9215 H   0  0  0  0  0
   15.9138    3.3434   -3.2779 H   0  0  0  0  0
   17.6641    4.9496   -3.8238 H   0  0  0  0  0
   17.0975    7.2674   -4.4908 H   0  0  0  0  0
   14.7210    7.9701   -4.6302 H   0  0  0  0  0
   12.9249    6.3762   -4.0940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 19 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 28 29  2  0  0  0
 28 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3604610

>  <PubChem CID>
122185868

>  <Formula>
C21H15ClN4O2S

>  <Molecular Weight>
422.887000

>  <IUPAC Name>
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloropyridin-3-yl]benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=NC2=C(S1)C=C(C=C2)C3=CC(=C(N=C3)Cl)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)NC1=NC2=C(S1)C=C(C=C2)C3=CC(=C(N=C3)Cl)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H15ClN4O2S/c1-12(27)24-21-26-16-8-7-14(10-18(16)29-21)15-9-17(19(22)23-11-15)25-20(28)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,28)(H,24,26,27)

>  <InChI Key>
AMKJOZJHIFQMGK-UHFFFAOYSA-N

