
 CHEMBL2181232

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.3106    0.6127   -1.0905 C   0  0  0  0  0
    0.5980    0.0171   -2.4530 C   0  0  0  0  0
    0.1863   -1.7449   -2.4798 S   0  0  0  0  0
   -1.2403   -1.7736   -1.3904 C   0  0  0  0  0
   -1.8768   -3.0256   -1.3021 C   0  0  0  0  0
   -2.9946   -3.2060   -0.4947 C   0  0  0  0  0
   -3.4626   -2.1458    0.2644 C   0  0  0  0  0
   -2.8286   -0.9007    0.1977 C   0  0  0  0  0
   -1.7424   -0.6671   -0.6611 C   0  0  0  0  0
   -1.1262    0.6291   -0.7730 N   0  0  0  0  0
   -1.7054    1.8916   -0.5674 C   0  0  0  0  0
   -1.0575    2.9437   -0.6253 O   0  0  0  0  0
   -3.1110    2.0788   -0.2223 C   0  0  0  0  0
   -3.3984    2.7013    0.9759 C   0  0  0  0  0
   -4.6508    2.8775    1.4489 N   0  0  0  0  0
   -5.6360    2.4286    0.6614 C   0  0  0  0  0
   -5.4773    1.8603   -0.5426 N   0  0  0  0  0
   -4.2023    1.7284   -0.9869 C   0  0  0  0  0
   -3.9915    1.2106   -2.2605 O   0  0  0  0  0
   -5.0746    1.2035   -3.1182 C   0  0  0  0  0
   -5.4385    0.0122   -3.7572 C   0  0  0  0  0
   -6.5295   -0.0091   -4.6333 C   0  0  0  0  0
   -7.2521    1.1606   -4.8798 C   0  0  0  0  0
   -6.8695    2.3517   -4.2656 C   0  0  0  0  0
   -5.7741    2.3841   -3.4036 C   0  0  0  0  0
   -7.7591    3.7921   -4.5688 Cl  0  0  0  0  0
   -4.5741   -1.4546   -3.4924 Cl  0  0  0  0  0
    0.7235    1.6267   -1.0723 H   0  0  0  0  0
    0.8289    0.0711   -0.2866 H   0  0  0  0  0
    1.6614    0.1161   -2.6865 H   0  0  0  0  0
    0.0283    0.5286   -3.2341 H   0  0  0  0  0
   -1.5081   -3.8725   -1.8779 H   0  0  0  0  0
   -3.4868   -4.1743   -0.4516 H   0  0  0  0  0
   -4.3194   -2.2834    0.9210 H   0  0  0  0  0
   -3.1943   -0.1469    0.8843 H   0  0  0  0  0
   -2.6065    3.0739    1.6214 H   0  0  0  0  0
   -6.6510    2.5386    1.0269 H   0  0  0  0  0
   -6.8229   -0.9332   -5.1241 H   0  0  0  0  0
   -8.1056    1.1371   -5.5528 H   0  0  0  0  0
   -5.4844    3.3201   -2.9349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181232

>  <PubChem CID>
71462788

>  <Formula>
C19H13Cl2N3O2S

>  <Molecular Weight>
418.292000

>  <IUPAC Name>
[4-(2,5-dichlorophenoxy)pyrimidin-5-yl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CSC2=CC=CC=C2N1C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CSC2=CC=CC=C2N1C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H13Cl2N3O2S/c20-12-5-6-14(21)16(9-12)26-18-13(10-22-11-23-18)19(25)24-7-8-27-17-4-2-1-3-15(17)24/h1-6,9-11H,7-8H2

>  <InChI Key>
BTGSXBIRMLXHTN-UHFFFAOYSA-N

