
 SMR000624181

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.3065    3.7255    4.0497 C   0  0  0  0  0
    4.5587    4.5937    3.9820 C   0  0  0  0  0
    5.3088    4.0431    2.7946 C   0  0  0  0  0
    6.3243    4.5225    2.3123 O   0  0  0  0  0
    4.7013    2.8545    2.4161 N   0  0  0  0  0
    3.7165    2.4296    3.3781 C   0  0  0  0  0
    5.2381    1.9684    1.3958 C   0  0  0  0  0
    6.1268    0.8472    1.9330 C   0  0  0  0  0
    7.3044    1.3057    2.7862 C   0  0  0  0  0
    8.1710    2.2215    2.0687 N   0  0  0  0  0
    9.4808    1.9385    1.7547 C   0  0  0  0  0
    9.8456    0.6865    1.6129 N   0  0  0  0  0
   11.1328    0.4132    1.2672 C   0  0  0  0  0
   11.8980   -0.7323    1.1524 C   0  0  0  0  0
   13.1590   -0.4170    0.7019 N   0  0  0  0  0
   13.2318    0.9030    0.5863 N   0  0  0  0  0
   12.0437    1.4071    0.9775 N   0  0  0  0  0
   11.7639    2.7636    1.1570 C   0  0  0  0  0
   12.7432    3.7479    1.0011 C   0  0  0  0  0
   12.4212    5.0686    1.3094 C   0  0  0  0  0
   11.1373    5.3926    1.7563 C   0  0  0  0  0
   10.1572    4.4016    1.8879 C   0  0  0  0  0
   10.4646    3.0727    1.5817 C   0  0  0  0  0
   11.4636   -2.3451    1.5542 S   0  0  0  0  0
   12.4754   -2.7688    2.5031 O   0  0  0  0  0
   10.0541   -2.3555    1.8929 O   0  0  0  0  0
   11.6496   -3.2980    0.0705 C   0  0  0  0  0
   12.5658   -4.3546    0.0303 C   0  0  0  0  0
   12.6464   -5.1523   -1.1132 C   0  0  0  0  0
   11.8133   -4.8892   -2.2015 C   0  0  0  0  0
   10.9000   -3.8340   -2.1611 C   0  0  0  0  0
   10.8116   -3.0357   -1.0188 C   0  0  0  0  0
   11.9081   -5.9861   -3.7386 Br  0  0  0  0  0
    2.9503    3.5775    5.0733 H   0  0  0  0  0
    2.4992    4.2016    3.4798 H   0  0  0  0  0
    5.1776    4.4741    4.8759 H   0  0  0  0  0
    4.3096    5.6471    3.8303 H   0  0  0  0  0
    2.8784    1.9312    2.8839 H   0  0  0  0  0
    4.1935    1.7462    4.0887 H   0  0  0  0  0
    5.7980    2.5725    0.6728 H   0  0  0  0  0
    4.3857    1.5361    0.8590 H   0  0  0  0  0
    6.5000    0.2653    1.0812 H   0  0  0  0  0
    5.5150    0.1639    2.5349 H   0  0  0  0  0
    7.8552    0.4248    3.1354 H   0  0  0  0  0
    6.9451    1.8064    3.6919 H   0  0  0  0  0
    7.8267    3.1825    2.0498 H   0  0  0  0  0
   13.7525    3.5000    0.6802 H   0  0  0  0  0
   13.1763    5.8468    1.2211 H   0  0  0  0  0
   10.8994    6.4223    2.0160 H   0  0  0  0  0
    9.1784    4.6929    2.2564 H   0  0  0  0  0
   13.2050   -4.5749    0.8834 H   0  0  0  0  0
   13.3505   -5.9806   -1.1409 H   0  0  0  0  0
   10.2446   -3.6371   -3.0060 H   0  0  0  0  0
   10.0770   -2.2337   -0.9776 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 23  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
SMR000624181

>  <PubChem CID>
18560284

>  <Formula>
C22H21BrN6O3S

>  <Molecular Weight>
529.413000

>  <IUPAC Name>
1-[3-[[3-(4-bromophenyl)sulfonyltriazolo[1,5-a]quinazolin-5-yl]amino]propyl]pyrrolidin-2-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1)CCCNC2=NC3=C(N=NN3C4=CC=CC=C42)S(=O)(=O)C5=CC=C(C=C5)Br

>  <Isomeric SMILES>
C1CC(=O)N(C1)CCCNC2=NC3=C(N=NN3C4=CC=CC=C42)S(=O)(=O)C5=CC=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C22H21BrN6O3S/c23-15-8-10-16(11-9-15)33(31,32)22-21-25-20(24-12-4-14-28-13-3-7-19(28)30)17-5-1-2-6-18(17)29(21)27-26-22/h1-2,5-6,8-11H,3-4,7,12-14H2,(H,24,25)

>  <InChI Key>
ALPBOUKITXBOCV-UHFFFAOYSA-N

