
 MLS000576788

 41 45  0  0  0  0  0  0  0  0999 V2000
    5.8710    5.1501    5.4426 C   0  0  0  0  0
    5.6238    4.1659    6.3937 C   0  0  0  0  0
    5.1470    2.9062    6.0166 C   0  0  0  0  0
    4.9327    2.6583    4.6509 C   0  0  0  0  0
    5.1752    3.6310    3.6790 C   0  0  0  0  0
    5.6424    4.8954    4.0878 C   0  0  0  0  0
    4.9173    3.2448    2.3764 N   0  0  0  0  0
    4.4852    2.0064    2.3610 C   0  0  0  0  0
    4.3609    1.2293    3.8782 S   0  0  0  0  0
    4.0188    1.2243    0.8660 S   0  0  0  0  0
    4.6916    2.4197   -0.3367 C   0  0  0  0  0
    6.2180    2.2987   -0.4328 C   0  0  0  0  0
    6.6914    1.1611   -0.5594 O   0  0  0  0  0
    7.0011    3.4712   -0.2994 N   0  0  0  0  0
    6.4759    4.7984   -0.5203 C   0  0  0  0  0
    5.5162    5.0145   -1.5305 C   0  0  0  0  0
    4.9361    6.2697   -1.7408 C   0  0  0  0  0
    5.3344    7.3532   -0.9719 C   0  0  0  0  0
    6.3342    7.1831   -0.0195 C   0  0  0  0  0
    6.9182    5.9225    0.1952 C   0  0  0  0  0
    8.1949    5.8318    1.4176 S   0  0  0  0  0
    9.0405    4.3873    0.8330 C   0  0  0  0  0
    8.4034    3.3826    0.0778 C   0  0  0  0  0
    9.1910    2.2747   -0.2961 C   0  0  0  0  0
   10.5295    2.1568    0.0906 C   0  0  0  0  0
   11.1315    3.1433    0.8548 C   0  0  0  0  0
   10.3876    4.2594    1.2212 C   0  0  0  0  0
   11.4451    0.7815   -0.3929 Cl  0  0  0  0  0
    6.2422    6.1249    5.7497 H   0  0  0  0  0
    5.8011    4.3784    7.4459 H   0  0  0  0  0
    4.9489    2.1412    6.7610 H   0  0  0  0  0
    5.8216    5.6656    3.3457 H   0  0  0  0  0
    4.3320    3.4059   -0.0492 H   0  0  0  0  0
    4.2792    2.1776   -1.3217 H   0  0  0  0  0
    5.2147    4.2104   -2.1972 H   0  0  0  0  0
    4.1786    6.3982   -2.5104 H   0  0  0  0  0
    4.8857    8.3314   -1.1246 H   0  0  0  0  0
    6.6608    8.0463    0.5578 H   0  0  0  0  0
    8.7957    1.4891   -0.9325 H   0  0  0  0  0
   12.1691    3.0536    1.1637 H   0  0  0  0  0
   10.8641    5.0316    1.8227 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
MLS000576788

>  <PubChem CID>
1834960

>  <Formula>
C21H13ClN2OS3

>  <Molecular Weight>
440.978000

>  <IUPAC Name>
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H13ClN2OS3/c22-13-9-10-19-16(11-13)24(15-6-2-4-8-18(15)27-19)20(25)12-26-21-23-14-5-1-3-7-17(14)28-21/h1-11H,12H2

>  <InChI Key>
FMDLVZUWUFDOQJ-UHFFFAOYSA-N

