
 CHEMBL9312

 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.6688    3.8060    0.6743 C   0  0  0  0  0
   -1.6319    4.5589    1.4555 C   0  0  0  0  0
   -0.4732    5.0346    0.8204 C   0  0  0  0  0
    0.5180    5.7016    1.5441 C   0  0  0  0  0
    0.3429    5.8848    2.9213 C   0  0  0  0  0
   -0.8017    5.4085    3.5633 C   0  0  0  0  0
   -1.7829    4.7415    2.8339 C   0  0  0  0  0
    1.6939    6.2238    0.9706 N   0  0  0  0  0
    2.0797    6.1942   -0.3525 C   0  0  0  0  0
    1.5195    5.6161   -1.2751 O   0  0  0  0  0
    3.2271    6.9427   -0.5380 N   0  0  0  0  0
    3.6316    7.2650   -1.8851 C   0  0  0  0  0
    4.8459    8.1480   -1.8367 C   0  0  0  0  0
    4.9171    9.4479   -1.4599 C   0  0  0  0  0
    3.6693   10.1232   -1.0234 C   0  0  0  0  0
    2.7525   10.6098   -1.9640 C   0  0  0  0  0
    1.5843   11.2455   -1.5419 C   0  0  0  0  0
    1.3222   11.3910   -0.1801 C   0  0  0  0  0
    2.2328   10.9150    0.7627 C   0  0  0  0  0
    3.4097   10.2938    0.3431 C   0  0  0  0  0
    6.2303   10.1618   -1.4979 C   0  0  0  0  0
    6.2645   11.5372   -1.7852 C   0  0  0  0  0
    7.4694   12.2449   -1.7973 C   0  0  0  0  0
    8.6644   11.5894   -1.5195 C   0  0  0  0  0
    8.6531   10.2292   -1.2223 C   0  0  0  0  0
    7.4455    9.5232   -1.2032 C   0  0  0  0  0
   -2.6363    4.0742   -0.3867 H   0  0  0  0  0
   -3.6740    4.0422    1.0385 H   0  0  0  0  0
   -2.4988    2.7291    0.7692 H   0  0  0  0  0
   -0.3675    4.8706   -0.2480 H   0  0  0  0  0
    1.0912    6.4042    3.5130 H   0  0  0  0  0
   -0.9267    5.5551    4.6325 H   0  0  0  0  0
   -2.6673    4.3656    3.3440 H   0  0  0  0  0
    2.3518    6.6479    1.6050 H   0  0  0  0  0
    3.3419    7.6870    0.1292 H   0  0  0  0  0
    2.8006    7.7393   -2.4176 H   0  0  0  0  0
    3.8626    6.3312   -2.4103 H   0  0  0  0  0
    5.7417    7.6453   -2.1957 H   0  0  0  0  0
    2.9482   10.5011   -3.0284 H   0  0  0  0  0
    0.8780   11.6261   -2.2754 H   0  0  0  0  0
    0.4084   11.8812    0.1462 H   0  0  0  0  0
    2.0275   11.0352    1.8234 H   0  0  0  0  0
    4.1235    9.9426    1.0842 H   0  0  0  0  0
    5.3485   12.0807   -2.0058 H   0  0  0  0  0
    7.4694   13.3083   -2.0215 H   0  0  0  0  0
    9.6020   12.1387   -1.5294 H   0  0  0  0  0
    9.5845    9.7156   -0.9973 H   0  0  0  0  0
    7.4719    8.4689   -0.9406 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9312

>  <PubChem CID>
44265928

>  <Formula>
C23H22N2O

>  <Molecular Weight>
342.442000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NCC=C(C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NCC=C(C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H22N2O/c1-18-9-8-14-21(17-18)25-23(26)24-16-15-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,17H,16H2,1H3,(H2,24,25,26)

>  <InChI Key>
AQCRRYHNTDGOLK-UHFFFAOYSA-N

