
 CHEMBL591249

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.9012   -2.8379    8.1960 C   0  0  0  0  0
    5.2516   -2.6042    6.8306 C   0  0  0  0  0
    3.7942   -3.0720    6.7748 C   0  0  0  0  0
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    4.4527   -0.2638    7.2324 C   0  0  0  0  0
    5.3631   -1.1570    6.4606 N   0  0  0  0  0
    5.5630   -0.8219    4.7992 S   0  0  0  0  0
    6.4147   -1.8458    4.2318 O   0  0  0  0  0
    4.2561   -0.5493    4.2407 O   0  0  0  0  0
    6.5035    0.6927    4.8310 C   0  0  0  0  0
    6.6675    1.2106    3.4117 C   0  0  0  0  0
    7.3790    2.4977    3.4106 N   0  0  0  0  0
    8.7915    2.4222    3.4486 C   0  0  0  0  0
    9.3792    1.2166    3.4223 N   0  0  0  0  0
   10.7177    1.1427    3.4125 C   0  0  0  0  0
   11.4963    2.2333    3.4443 N   0  0  0  0  0
   10.9206    3.4343    3.5050 C   0  0  0  0  0
    9.5358    3.6059    3.5198 C   0  0  0  0  0
    8.9878    4.9102    3.6198 C   0  0  0  0  0
    9.8228    6.0198    3.6883 C   0  0  0  0  0
   11.1996    5.8518    3.6528 C   0  0  0  0  0
   11.7320    4.5620    3.5619 C   0  0  0  0  0
    9.1508    7.5954    3.8236 Cl  0  0  0  0  0
   11.3257   -0.1123    3.3374 N   0  0  0  0  0
   10.4565   -1.2293    3.7376 C   0  0  0  0  0
   11.1811   -2.5876    3.5851 C   0  0  0  0  0
   12.5227   -2.6705    4.2052 N   0  0  0  0  0
   13.3351   -1.5388    3.7103 C   0  0  0  0  0
   12.6962   -0.1399    3.8670 C   0  0  0  0  0
   12.4421   -2.6805    5.6639 C   0  0  0  0  0
    6.9437   -2.5012    8.1868 H   0  0  0  0  0
    5.8937   -3.9040    8.4465 H   0  0  0  0  0
    5.3931   -2.3041    9.0043 H   0  0  0  0  0
    5.8265   -3.2126    6.1238 H   0  0  0  0  0
    3.7176   -4.1101    7.1190 H   0  0  0  0  0
    3.4545   -3.0628    5.7311 H   0  0  0  0  0
    1.8234   -2.5160    7.4529 H   0  0  0  0  0
    3.0773   -2.3044    8.6667 H   0  0  0  0  0
    2.5901   -0.5977    6.1869 H   0  0  0  0  0
    2.3987   -0.1058    7.8603 H   0  0  0  0  0
    4.5113    0.7639    6.8640 H   0  0  0  0  0
    4.8073   -0.2204    8.2685 H   0  0  0  0  0
    7.4645    0.4757    5.3063 H   0  0  0  0  0
    5.9662    1.4297    5.4320 H   0  0  0  0  0
    5.6739    1.3953    2.9846 H   0  0  0  0  0
    7.1365    0.4741    2.7475 H   0  0  0  0  0
    7.1254    3.0550    2.5959 H   0  0  0  0  0
    7.9102    5.0471    3.6644 H   0  0  0  0  0
   11.8661    6.7086    3.7019 H   0  0  0  0  0
   12.8124    4.4327    3.5402 H   0  0  0  0  0
    9.5599   -1.2657    3.1057 H   0  0  0  0  0
   10.1308   -1.1030    4.7781 H   0  0  0  0  0
   10.5406   -3.3898    3.9719 H   0  0  0  0  0
   11.2992   -2.7975    2.5134 H   0  0  0  0  0
   14.3203   -1.5462    4.1931 H   0  0  0  0  0
   13.5311   -1.7118    2.6434 H   0  0  0  0  0
   12.6984    0.1470    4.9265 H   0  0  0  0  0
   13.3358    0.5691    3.3258 H   0  0  0  0  0
   13.4433   -2.7770    6.0985 H   0  0  0  0  0
   11.8693   -3.5494    6.0062 H   0  0  0  0  0
   11.9773   -1.7822    6.0824 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  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
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 27 28  1  0  0  0
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 27 55  1  0  0  0
 28 29  1  0  0  0
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 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591249

>  <PubChem CID>
46228994

>  <Formula>
C21H31ClN6O2S

>  <Molecular Weight>
467.029000

>  <IUPAC Name>
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(2-methylpiperidin-1-yl)sulfonylethyl]quinazolin-4-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CCCCN1S(=O)(=O)CCNC2=NC(=NC3=C2C=C(C=C3)Cl)N4CCN(CC4)C

>  <Isomeric SMILES>
CC1CCCCN1S(=O)(=O)CCNC2=NC(=NC3=C2C=C(C=C3)Cl)N4CCN(CC4)C

>  <InChI Std. ID>
InChI=1S/C21H31ClN6O2S/c1-16-5-3-4-9-28(16)31(29,30)14-8-23-20-18-15-17(22)6-7-19(18)24-21(25-20)27-12-10-26(2)11-13-27/h6-7,15-16H,3-5,8-14H2,1-2H3,(H,23,24,25)

>  <InChI Key>
BCYXGFUHEVHSPR-UHFFFAOYSA-N

