
 CHEMBL9308

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.2593   -2.3882    1.3689 C   0  0  0  0  0
   -1.1710   -1.6682    0.1768 C   0  0  0  0  0
    0.0625   -1.1801   -0.2528 C   0  0  0  0  0
    1.2202   -1.4159    0.5034 C   0  0  0  0  0
    1.1244   -2.1416    1.6971 C   0  0  0  0  0
   -0.1130   -2.6222    2.1287 C   0  0  0  0  0
    2.5328   -0.8963    0.0509 C   0  0  0  0  0
    2.8500    0.3840    0.3584 C   0  0  0  0  0
    2.0412    1.3668    1.1535 C   0  0  0  0  0
    1.7542    2.4872    0.2883 N   0  0  0  0  0
    0.7136    3.3415    0.5929 C   0  0  0  0  0
    0.0020    3.1896    1.5756 O   0  0  0  0  0
    0.5916    4.3173   -0.3734 N   0  0  0  0  0
   -0.3907    5.3227   -0.4608 C   0  0  0  0  0
   -1.3599    5.5527    0.5187 C   0  0  0  0  0
   -2.3286    6.5467    0.3400 C   0  0  0  0  0
   -2.3261    7.3193   -0.8172 C   0  0  0  0  0
   -1.3565    7.1131   -1.7945 C   0  0  0  0  0
   -0.3905    6.1186   -1.6143 C   0  0  0  0  0
   -3.5260    8.5301   -1.0438 Cl  0  0  0  0  0
    3.4862   -1.7119   -0.7648 C   0  0  0  0  0
    2.9951   -2.6797   -1.6568 C   0  0  0  0  0
    3.8613   -3.4551   -2.4340 C   0  0  0  0  0
    5.2377   -3.2796   -2.3301 C   0  0  0  0  0
    5.7477   -2.3415   -1.4380 C   0  0  0  0  0
    4.8802   -1.5729   -0.6544 C   0  0  0  0  0
   -2.2202   -2.7610    1.7070 H   0  0  0  0  0
   -2.0648   -1.4824   -0.4127 H   0  0  0  0  0
    0.1207   -0.6121   -1.1784 H   0  0  0  0  0
    2.0113   -2.3289    2.2972 H   0  0  0  0  0
   -0.1844   -3.1772    3.0609 H   0  0  0  0  0
    3.7944    0.7920    0.0089 H   0  0  0  0  0
    2.6320    1.7376    1.9984 H   0  0  0  0  0
    1.1104    0.9587    1.5549 H   0  0  0  0  0
    2.5355    2.8982   -0.1967 H   0  0  0  0  0
    1.1951    4.2068   -1.1738 H   0  0  0  0  0
   -1.3964    4.9692    1.4340 H   0  0  0  0  0
   -3.0815    6.7025    1.1079 H   0  0  0  0  0
   -1.3498    7.7155   -2.6989 H   0  0  0  0  0
    0.3529    5.9701   -2.3934 H   0  0  0  0  0
    1.9253   -2.8436   -1.7646 H   0  0  0  0  0
    3.4562   -4.1954   -3.1189 H   0  0  0  0  0
    5.9107   -3.8793   -2.9366 H   0  0  0  0  0
    6.8225   -2.2096   -1.3444 H   0  0  0  0  0
    5.3161   -0.8712    0.0514 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7 21  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9308

>  <PubChem CID>
44265973

>  <Formula>
C22H19ClN2O

>  <Molecular Weight>
362.857000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-(3,3-diphenylprop-2-enyl)urea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=CCNC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=CCNC(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H19ClN2O/c23-19-11-13-20(14-12-19)25-22(26)24-16-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,16H2,(H2,24,25,26)

>  <InChI Key>
BVFBYUIDPPDGCS-UHFFFAOYSA-N

