
 CHEMBL3819542

 49 51  0  0  0  0  0  0  0  0999 V2000
    7.3094    2.9641    2.8340 C   0  0  0  0  0
    6.9541    1.6243    2.3659 N   0  0  0  0  0
    5.5083    1.5063    2.0824 C   0  0  0  0  0
    5.0188    2.2834    0.8469 C   0  0  0  0  0
    5.8491    2.0093   -0.3484 N   0  0  0  0  0
    7.3152    2.0272   -0.1165 C   0  0  0  0  0
    7.7084    1.2508    1.1535 C   0  0  0  0  0
    5.2228    1.0761   -1.5932 S   0  0  0  0  0
    5.8896   -0.2157   -1.5358 O   0  0  0  0  0
    3.7860    1.1524   -1.6260 O   0  0  0  0  0
    5.8531    1.9156   -3.0171 C   0  0  0  0  0
    5.4913    3.2438   -3.2706 C   0  0  0  0  0
    6.0941    3.9387   -4.3273 C   0  0  0  0  0
    7.0651    3.3293   -5.1243 C   0  0  0  0  0
    7.4223    2.0075   -4.8814 C   0  0  0  0  0
    6.7962    1.2898   -3.8437 C   0  0  0  0  0
    7.2175   -0.0170   -3.7045 O   0  0  0  0  0
    8.3999    1.3103   -5.6096 N   0  0  0  0  0
    9.3530    1.8019   -6.4871 C   0  0  0  0  0
    9.5298    2.9758   -6.7662 O   0  0  0  0  0
   10.0183    0.7202   -7.0470 N   0  0  0  0  0
   11.1840    0.7069   -7.8480 C   0  0  0  0  0
   12.2938    1.5727   -7.7562 C   0  0  0  0  0
   13.3887    1.3758   -8.6273 C   0  0  0  0  0
   13.3967    0.3171   -9.5435 C   0  0  0  0  0
   12.3239   -0.5607   -9.6023 C   0  0  0  0  0
   11.2323   -0.3653   -8.7611 C   0  0  0  0  0
   14.7998    2.3815   -8.6051 Cl  0  0  0  0  0
   12.4426    2.7457   -6.4864 Cl  0  0  0  0  0
    4.3454    4.1402   -2.3353 Cl  0  0  0  0  0
    8.3768    3.0101    3.0789 H   0  0  0  0  0
    6.7667    3.2032    3.7548 H   0  0  0  0  0
    7.0983    3.7527    2.1045 H   0  0  0  0  0
    4.9306    1.8164    2.9618 H   0  0  0  0  0
    5.2802    0.4419    1.9395 H   0  0  0  0  0
    3.9670    2.0419    0.6681 H   0  0  0  0  0
    5.0520    3.3627    1.0359 H   0  0  0  0  0
    7.8540    1.6004   -0.9706 H   0  0  0  0  0
    7.6362    3.0726   -0.0497 H   0  0  0  0  0
    7.5505    0.1787    0.9756 H   0  0  0  0  0
    8.7846    1.3631    1.3335 H   0  0  0  0  0
    5.8251    4.9742   -4.5293 H   0  0  0  0  0
    7.5232    3.9031   -5.9253 H   0  0  0  0  0
    6.7834   -0.4422   -2.9287 H   0  0  0  0  0
    8.5418    0.3626   -5.2777 H   0  0  0  0  0
    9.4022   -0.0698   -7.1597 H   0  0  0  0  0
   14.2508    0.1609  -10.1989 H   0  0  0  0  0
   12.3343   -1.3971  -10.2978 H   0  0  0  0  0
   10.4021   -1.0669   -8.8341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3819542

>  <PubChem CID>
127049422

>  <Formula>
C18H19Cl3N4O4S

>  <Molecular Weight>
493.784000

>  <IUPAC Name>
1-[4-chloro-2-hydroxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(2,3-dichlorophenyl)urea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)Cl)Cl)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)Cl)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl3N4O4S/c1-24-7-9-25(10-8-24)30(28,29)17-12(20)5-6-14(16(17)26)23-18(27)22-13-4-2-3-11(19)15(13)21/h2-6,26H,7-10H2,1H3,(H2,22,23,27)

>  <InChI Key>
ASZWYQVBOPYKRO-UHFFFAOYSA-N

