
 CHEMBL66307

 55 60  0  0  0  0  0  0  0  0999 V2000
    1.1325    1.2881   -0.6158 C   0  0  0  0  0
   -0.1870    1.2661    0.1926 C   0  0  0  0  0
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    1.1409   -1.1100   -0.7154 C   0  0  0  0  0
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    2.7408    0.0567    0.8158 C   0  0  0  0  0
    2.6598    1.0946    1.6330 N   0  0  0  0  0
    3.4323    1.0605    2.8044 C   0  0  0  0  0
    4.2293    0.0187    3.1676 C   0  0  0  0  0
    4.3512   -1.0603    2.3303 N   0  0  0  0  0
    3.6614   -1.0518    1.1306 C   0  0  0  0  0
    4.0919   -2.1554    0.4139 C   0  0  0  0  0
    4.9613   -2.9033    1.2449 C   0  0  0  0  0
    5.0925   -2.2113    2.4289 C   0  0  0  0  0
    5.0322    0.2165    4.6231 S   0  0  0  0  0
    4.3247    1.7822    4.8114 C   0  0  0  0  0
    3.4827    2.1047    3.7584 C   0  0  0  0  0
   -2.1418   -0.0220    0.9721 C   0  0  0  0  0
   -2.9083    1.2946    1.1851 C   0  0  0  0  0
   -2.6239    2.0734    2.3244 C   0  0  0  0  0
   -3.2786    3.2851    2.5532 C   0  0  0  0  0
   -4.2410    3.7356    1.6551 C   0  0  0  0  0
   -4.5354    2.9836    0.5211 C   0  0  0  0  0
   -3.8649    1.7811    0.2800 C   0  0  0  0  0
   -3.0968   -1.2035    0.7211 C   0  0  0  0  0
   -3.4375   -2.0594    1.7843 C   0  0  0  0  0
   -4.3367   -3.1128    1.5960 C   0  0  0  0  0
   -4.9177   -3.3124    0.3466 C   0  0  0  0  0
   -4.5853   -2.4869   -0.7239 C   0  0  0  0  0
   -3.6674   -1.4488   -0.5411 C   0  0  0  0  0
   -6.0534   -4.5860    0.1257 Cl  0  0  0  0  0
    0.9060    1.3254   -1.6894 H   0  0  0  0  0
    1.7026    2.1991   -0.3970 H   0  0  0  0  0
   -0.7501    2.1598   -0.0985 H   0  0  0  0  0
    0.0557    1.3546    1.2583 H   0  0  0  0  0
    0.0857   -1.3331    1.1452 H   0  0  0  0  0
   -0.7310   -2.0384   -0.2561 H   0  0  0  0  0
    1.6810   -2.0447   -0.5647 H   0  0  0  0  0
    0.9147   -1.0594   -1.7883 H   0  0  0  0  0
    3.8151   -2.4059   -0.5998 H   0  0  0  0  0
    5.4564   -3.8351    1.0015 H   0  0  0  0  0
    5.6761   -2.4289    3.3136 H   0  0  0  0  0
    4.5648    2.3815    5.6793 H   0  0  0  0  0
    2.9442    3.0403    3.6830 H   0  0  0  0  0
   -1.6619   -0.2349    1.9397 H   0  0  0  0  0
   -1.8711    1.7458    3.0390 H   0  0  0  0  0
   -3.0351    3.8760    3.4325 H   0  0  0  0  0
   -4.7582    4.6740    1.8359 H   0  0  0  0  0
   -5.2869    3.3339   -0.1818 H   0  0  0  0  0
   -4.1067    1.2340   -0.6252 H   0  0  0  0  0
   -3.0061   -1.9086    2.7721 H   0  0  0  0  0
   -4.5868   -3.7638    2.4297 H   0  0  0  0  0
   -5.0389   -2.6402   -1.6991 H   0  0  0  0  0
   -3.4049   -0.8199   -1.3891 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
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 15 43  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
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 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66307

>  <PubChem CID>
10718731

>  <Formula>
C26H23ClN4S

>  <Molecular Weight>
459.008000

>  <IUPAC Name>


>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C2=NC3=C(N4C2=CC=C4)SC=C3)C(C5=CC=CC=C5)C6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
C1CN(CCN1C2=NC3=C(N4C2=CC=C4)SC=C3)C(C5=CC=CC=C5)C6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C26H23ClN4S/c27-21-10-8-20(9-11-21)24(19-5-2-1-3-6-19)29-14-16-30(17-15-29)25-23-7-4-13-31(23)26-22(28-25)12-18-32-26/h1-13,18,24H,14-17H2

>  <InChI Key>
DFXLNCRNORESIF-UHFFFAOYSA-N

