
 SCHEMBL1198311

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.9410   -3.2672   -4.8916 C   0  0  0  0  0
    4.8446   -4.0796   -6.1781 C   0  0  0  0  0
    3.9277   -5.1878   -5.8936 N   0  0  0  0  0
    3.0763   -4.7248   -4.7940 C   0  0  0  0  0
    4.0715   -4.0245   -3.8989 C   0  0  0  0  0
    3.3244   -2.9766   -2.6884 S   0  0  0  0  0
    4.3867   -2.3900   -1.8894 O   0  0  0  0  0
    2.4148   -2.0629   -3.3554 O   0  0  0  0  0
    2.4025   -4.0999   -1.6423 C   0  0  0  0  0
    3.0105   -4.6945   -0.5300 C   0  0  0  0  0
    2.2294   -5.4073    0.3817 C   0  0  0  0  0
    0.8544   -5.5273    0.1938 C   0  0  0  0  0
    0.2320   -5.0049   -0.9481 C   0  0  0  0  0
    1.0285   -4.3202   -1.8879 C   0  0  0  0  0
    0.5333   -3.8681   -3.0740 O   0  0  0  0  0
   -1.1766   -5.1710   -0.9694 N   0  0  0  0  0
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   -1.7457   -4.8203   -3.1546 O   0  0  0  0  0
   -3.3889   -4.8530   -1.6547 N   0  0  0  0  0
   -4.0672   -4.9203   -0.4185 C   0  0  0  0  0
   -5.1104   -4.0098   -0.1700 C   0  0  0  0  0
   -5.7667   -4.0226    1.0613 C   0  0  0  0  0
   -5.4299   -4.9535    2.0384 C   0  0  0  0  0
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    4.7091   -4.7219   -0.2183 Cl  0  0  0  0  0
    5.9729   -3.1850   -4.5327 H   0  0  0  0  0
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    4.4577   -3.4574   -6.9933 H   0  0  0  0  0
    3.3657   -5.4079   -6.7162 H   0  0  0  0  0
    2.3016   -4.0491   -5.1760 H   0  0  0  0  0
    2.5890   -5.5699   -4.2987 H   0  0  0  0  0
    4.6896   -4.7552   -3.3622 H   0  0  0  0  0
    2.6874   -5.8705    1.2541 H   0  0  0  0  0
    0.2839   -6.0706    0.9446 H   0  0  0  0  0
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   -5.9520   -4.9427    2.9905 H   0  0  0  0  0
   -4.2126   -6.6621    2.5176 H   0  0  0  0  0
   -3.0794   -6.7042    0.3387 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  4 35  1  0  0  0
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  5 36  1  0  0  0
  6  9  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1198311

>  <PubChem CID>
57649038

>  <Formula>
C17H16Cl2FN3O4S

>  <Molecular Weight>
448.290000

>  <IUPAC Name>
1-(2-chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-[(3R)-pyrrolidin-3-yl]sulfonylphenyl]urea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCC1S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <Isomeric SMILES>
C1CNC[C@@H]1S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C17H16Cl2FN3O4S/c18-10-4-5-13(15(24)16(10)28(26,27)9-6-7-21-8-9)23-17(25)22-12-3-1-2-11(20)14(12)19/h1-5,9,21,24H,6-8H2,(H2,22,23,25)/t9-/m1/s1

>  <InChI Key>
CRHQLGHPEWNKIT-SECBINFHSA-N

