
 Apafant

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.5569    0.4835   -1.0520 C   0  0  0  0  0
    3.0036    0.5101   -1.3649 C   0  0  0  0  0
    3.5879    1.4778   -2.0437 N   0  0  0  0  0
    4.8965    1.1400   -2.2365 N   0  0  0  0  0
    5.0938   -0.0309   -1.6764 C   0  0  0  0  0
    3.9266   -0.4937   -1.0953 N   0  0  0  0  0
    3.8394   -1.6974   -0.3890 C   0  0  0  0  0
    4.6557   -2.8050   -0.5539 C   0  0  0  0  0
    4.3541   -3.7797    0.4601 C   0  0  0  0  0
    3.2685   -3.4372    1.2415 C   0  0  0  0  0
    2.6809   -1.8886    0.8323 S   0  0  0  0  0
    2.5963   -4.2671    2.3026 C   0  0  0  0  0
    1.4770   -5.1341    1.7163 C   0  0  0  0  0
    2.0089   -6.2689    0.8530 C   0  0  0  0  0
    3.1674   -6.6725    0.9658 O   0  0  0  0  0
    1.1291   -6.8262   -0.0663 N   0  0  0  0  0
   -0.3304   -6.8107    0.0835 C   0  0  0  0  0
   -1.0390   -6.9666   -1.2666 C   0  0  0  0  0
   -0.5614   -8.1178   -1.9768 O   0  0  0  0  0
    0.8460   -7.9960   -2.2290 C   0  0  0  0  0
    1.6311   -7.9061   -0.9198 C   0  0  0  0  0
    5.6138   -2.9976   -1.6501 C   0  0  0  0  0
    6.3798   -2.0644   -2.0983 N   0  0  0  0  0
    6.3879   -0.7316   -1.5066 C   0  0  0  0  0
    5.7416   -4.3531   -2.2703 C   0  0  0  0  0
    7.0490   -4.8030   -2.5337 C   0  0  0  0  0
    7.2715   -6.0573   -3.1034 C   0  0  0  0  0
    6.1917   -6.8789   -3.4136 C   0  0  0  0  0
    4.8897   -6.4313   -3.1870 C   0  0  0  0  0
    4.6571   -5.1627   -2.6378 C   0  0  0  0  0
    3.0078   -4.6490   -2.5543 Cl  0  0  0  0  0
    1.0403    1.2756   -1.6056 H   0  0  0  0  0
    1.3797    0.6648    0.0115 H   0  0  0  0  0
    1.0997   -0.4655   -1.3484 H   0  0  0  0  0
    4.8619   -4.7343    0.5598 H   0  0  0  0  0
    2.1713   -3.6085    3.0706 H   0  0  0  0  0
    3.3440   -4.8881    2.8104 H   0  0  0  0  0
    0.8048   -4.5017    1.1266 H   0  0  0  0  0
    0.9053   -5.5868    2.5345 H   0  0  0  0  0
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   -0.5778   -7.6600    0.7319 H   0  0  0  0  0
   -2.1145   -7.0940   -1.1105 H   0  0  0  0  0
   -0.8941   -6.0768   -1.8911 H   0  0  0  0  0
    1.1642   -8.8757   -2.7976 H   0  0  0  0  0
    1.0185   -7.1143   -2.8573 H   0  0  0  0  0
    1.5210   -8.8356   -0.3484 H   0  0  0  0  0
    2.6953   -7.7628   -1.1333 H   0  0  0  0  0
    7.1736   -0.1497   -1.9994 H   0  0  0  0  0
    6.6728   -0.7787   -0.4477 H   0  0  0  0  0
    7.9029   -4.1690   -2.3014 H   0  0  0  0  0
    8.2863   -6.3880   -3.3091 H   0  0  0  0  0
    6.3632   -7.8596   -3.8526 H   0  0  0  0  0
    4.0568   -7.0713   -3.4644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
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 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
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 22 23  2  0  0  0
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 29 53  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
Apafant

>  <PubChem CID>
65889

>  <Formula>
C22H22ClN5O2S

>  <Molecular Weight>
455.961000

>  <IUPAC Name>


>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3

>  <InChI Key>
JGPJQFOROWSRRS-UHFFFAOYSA-N

