
 CHEMBL591969

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.8091   -0.0468    0.9412 C   0  0  0  0  0
    4.7388   -0.4502   -0.1123 N   0  0  0  0  0
    4.2759   -1.6813   -0.8007 C   0  0  0  0  0
    3.0864   -1.4814   -1.7741 C   0  0  0  0  0
    3.3736   -0.4094   -2.7411 N   0  0  0  0  0
    3.7593    0.8543   -2.0935 C   0  0  0  0  0
    4.9368    0.6335   -1.1084 C   0  0  0  0  0
    4.1700   -0.7852   -3.8248 C   0  0  0  0  0
    4.2687   -2.0872   -4.1281 N   0  0  0  0  0
    4.9998   -2.4530   -5.1807 C   0  0  0  0  0
    5.6751   -1.5343   -5.9833 C   0  0  0  0  0
    6.4187   -1.9900   -7.1027 C   0  0  0  0  0
    6.4936   -3.3476   -7.3925 C   0  0  0  0  0
    5.8335   -4.2630   -6.5861 C   0  0  0  0  0
    5.0922   -3.8050   -5.4923 C   0  0  0  0  0
    7.4020   -3.8893   -8.7464 Cl  0  0  0  0  0
    5.5378   -0.1951   -5.5942 C   0  0  0  0  0
    4.7898    0.1661   -4.5389 N   0  0  0  0  0
    6.2038    0.8044   -6.3447 N   0  0  0  0  0
    5.9562    2.1843   -5.9091 C   0  0  0  0  0
    6.6287    3.1337   -6.8851 C   0  0  0  0  0
    6.3994    4.8155   -6.3514 S   0  0  0  0  0
    5.0179    5.2019   -6.5102 O   0  0  0  0  0
    7.1326    5.0407   -5.1302 O   0  0  0  0  0
    7.2380    5.6602   -7.5347 N   0  0  0  0  0
    4.1933    0.8313    1.4720 H   0  0  0  0  0
    3.7136   -0.8425    1.6888 H   0  0  0  0  0
    2.8077    0.1918    0.5704 H   0  0  0  0  0
    4.0176   -2.4488   -0.0607 H   0  0  0  0  0
    5.1298   -2.0874   -1.3581 H   0  0  0  0  0
    2.8203   -2.4296   -2.2567 H   0  0  0  0  0
    2.1950   -1.1951   -1.2018 H   0  0  0  0  0
    4.0053    1.6445   -2.8128 H   0  0  0  0  0
    2.8913    1.2315   -1.5384 H   0  0  0  0  0
    5.8385    0.3888   -1.6847 H   0  0  0  0  0
    5.1637    1.5754   -0.5939 H   0  0  0  0  0
    6.9224   -1.2772   -7.7506 H   0  0  0  0  0
    5.8806   -5.3277   -6.7986 H   0  0  0  0  0
    4.5677   -4.5248   -4.8666 H   0  0  0  0  0
    7.1960    0.5761   -6.3466 H   0  0  0  0  0
    6.3520    2.3367   -4.8974 H   0  0  0  0  0
    4.8788    2.3922   -5.8894 H   0  0  0  0  0
    6.2010    3.0363   -7.8880 H   0  0  0  0  0
    7.7061    2.9462   -6.9346 H   0  0  0  0  0
    8.0146    6.1763   -7.1173 H   0  0  0  0  0
    6.5969    6.2535   -8.0661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL591969

>  <PubChem CID>
44129134

>  <Formula>
C15H21ClN6O2S

>  <Molecular Weight>
384.883000

>  <IUPAC Name>
2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethanesulfonamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCCS(=O)(=O)N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NCCS(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C15H21ClN6O2S/c1-21-5-7-22(8-6-21)15-19-13-3-2-11(16)10-12(13)14(20-15)18-4-9-25(17,23)24/h2-3,10H,4-9H2,1H3,(H2,17,23,24)(H,18,19,20)

>  <InChI Key>
OHDSUJXVSILWRG-UHFFFAOYSA-N

