
 CHEMBL3819221

 46 48  0  0  0  0  0  0  0  0999 V2000
   -4.6679   -1.2128    6.6357 C   0  0  0  0  0
   -4.6610   -2.5814    5.9587 C   0  0  0  0  0
   -3.6695   -2.6280    4.7958 C   0  0  0  0  0
   -2.3387   -2.1778    5.1977 N   0  0  0  0  0
   -2.2917   -0.8778    5.8733 C   0  0  0  0  0
   -3.2549   -0.8180    7.0551 C   0  0  0  0  0
   -1.1431   -2.6655    4.6686 C   0  0  0  0  0
   -0.0574   -2.0988    4.8013 O   0  0  0  0  0
   -1.1292   -3.9633    3.9627 C   0  0  0  0  0
   -1.3305   -5.1572    4.6644 C   0  0  0  0  0
   -1.2668   -6.3795    3.9871 C   0  0  0  0  0
   -0.9718   -6.4201    2.6228 C   0  0  0  0  0
   -0.6913   -5.2422    1.9245 C   0  0  0  0  0
   -0.7825   -4.0106    2.6013 C   0  0  0  0  0
   -0.6001   -2.8305    1.9248 O   0  0  0  0  0
   -0.3715   -5.3665    0.5502 N   0  0  0  0  0
    0.5919   -4.6110   -0.0860 C   0  0  0  0  0
    1.3554   -3.8420    0.4885 O   0  0  0  0  0
    0.5634   -4.8127   -1.4540 N   0  0  0  0  0
    1.5969   -4.3266   -2.2929 C   0  0  0  0  0
    1.2920   -3.6028   -3.4545 C   0  0  0  0  0
    2.3269   -3.1503   -4.2736 C   0  0  0  0  0
    3.6552   -3.4469   -3.9798 C   0  0  0  0  0
    3.9597   -4.1934   -2.8432 C   0  0  0  0  0
    2.9355   -4.6203   -1.9954 C   0  0  0  0  0
    2.0620   -2.4176   -5.3672 F   0  0  0  0  0
   -0.3463   -3.2218   -3.8529 Cl  0  0  0  0  0
   -1.6359   -5.2077    6.3652 Cl  0  0  0  0  0
   -5.0723   -0.4611    5.9474 H   0  0  0  0  0
   -5.3235   -1.2334    7.5133 H   0  0  0  0  0
   -5.6680   -2.8230    5.6016 H   0  0  0  0  0
   -4.3898   -3.3429    6.6995 H   0  0  0  0  0
   -3.6417   -3.6387    4.3817 H   0  0  0  0  0
   -4.0044   -1.9643    3.9883 H   0  0  0  0  0
   -1.2778   -0.6606    6.2281 H   0  0  0  0  0
   -2.5475   -0.1130    5.1296 H   0  0  0  0  0
   -2.9096   -1.5012    7.8402 H   0  0  0  0  0
   -3.2594    0.1900    7.4822 H   0  0  0  0  0
   -1.4270   -7.3112    4.5282 H   0  0  0  0  0
   -0.9146   -7.3893    2.1312 H   0  0  0  0  0
    0.2755   -2.9054    1.4813 H   0  0  0  0  0
   -0.5039   -6.2755    0.1280 H   0  0  0  0  0
   -0.3749   -4.7196   -1.8316 H   0  0  0  0  0
    4.4432   -3.0928   -4.6386 H   0  0  0  0  0
    4.9947   -4.4403   -2.6134 H   0  0  0  0  0
    3.1897   -5.2044   -1.1120 H   0  0  0  0  0
  1  6  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
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3819221

>  <PubChem CID>
127050964

>  <Formula>
C19H18Cl2FN3O3

>  <Molecular Weight>
426.269000

>  <IUPAC Name>
1-(2-chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(piperidine-1-carbonyl)phenyl]urea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)C(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <Isomeric SMILES>
C1CCN(CC1)C(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H18Cl2FN3O3/c20-11-7-8-14(17(26)15(11)18(27)25-9-2-1-3-10-25)24-19(28)23-13-6-4-5-12(22)16(13)21/h4-8,26H,1-3,9-10H2,(H2,23,24,28)

>  <InChI Key>
BLLPMHBUVFGLKR-UHFFFAOYSA-N

