
 MLS000559294

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.0121    3.2156   -0.3777 C   0  0  0  0  0
    2.6500    2.7560   -1.6499 C   0  0  0  0  0
    3.6145    2.4307   -2.6121 C   0  0  0  0  0
    4.9354    2.6050   -2.2213 C   0  0  0  0  0
    5.3355    3.0612   -0.9764 C   0  0  0  0  0
    4.3599    3.3701   -0.0200 C   0  0  0  0  0
    6.7037    3.1272   -0.9253 N   0  0  0  0  0
    7.0825    2.7327   -2.1260 C   0  0  0  0  0
    6.0569    2.3768   -2.9616 O   0  0  0  0  0
    8.7493    2.6795   -2.6201 S   0  0  0  0  0
    9.4241    3.9581   -1.5061 C   0  0  0  0  0
    8.8081    5.3330   -1.8117 C   0  0  0  0  0
    8.7386    5.6986   -2.9893 O   0  0  0  0  0
    8.2788    6.0482   -0.7135 N   0  0  0  0  0
    7.2164    7.0202   -0.8818 C   0  0  0  0  0
    7.0761    7.7568   -2.0719 C   0  0  0  0  0
    6.0650    8.7117   -2.2374 C   0  0  0  0  0
    5.1551    8.9479   -1.2178 C   0  0  0  0  0
    5.2592    8.2284   -0.0330 C   0  0  0  0  0
    6.2807    7.2786    0.1412 C   0  0  0  0  0
    6.2881    6.3867    1.6789 S   0  0  0  0  0
    8.0272    6.0675    1.7716 C   0  0  0  0  0
    8.5986    5.9497    3.0479 C   0  0  0  0  0
    9.9650    5.7275    3.1960 C   0  0  0  0  0
   10.7695    5.6308    2.0690 C   0  0  0  0  0
   10.2023    5.7372    0.7957 C   0  0  0  0  0
    8.8164    5.9256    0.6191 C   0  0  0  0  0
    2.2408    3.4627    0.3469 H   0  0  0  0  0
    1.5949    2.6499   -1.8971 H   0  0  0  0  0
    3.3533    2.0741   -3.6002 H   0  0  0  0  0
    4.6460    3.7246    0.9629 H   0  0  0  0  0
   10.5030    4.0233   -1.6773 H   0  0  0  0  0
    9.2518    3.6220   -0.4824 H   0  0  0  0  0
    7.7770    7.6521   -2.8943 H   0  0  0  0  0
    6.0016    9.2725   -3.1672 H   0  0  0  0  0
    4.3692    9.6883   -1.3431 H   0  0  0  0  0
    4.5371    8.4122    0.7595 H   0  0  0  0  0
    7.9799    6.0445    3.9377 H   0  0  0  0  0
   10.3998    5.6516    4.1891 H   0  0  0  0  0
   11.8423    5.4903    2.1766 H   0  0  0  0  0
   10.8782    5.7194   -0.0564 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  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 31  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 32  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 24 25  2  0  0  0
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 26 41  1  0  0  0
M  END

>  <Chemical Name>
MLS000559294

>  <PubChem CID>
1035430

>  <Formula>
C21H14N2O2S2

>  <Molecular Weight>
390.475000

>  <IUPAC Name>
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C(O2)SCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C(O2)SCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C21H14N2O2S2/c24-20(13-26-21-22-14-7-1-4-10-17(14)25-21)23-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)23/h1-12H,13H2

>  <InChI Key>
ABKHXRBPKKSBDC-UHFFFAOYSA-N

