
 CHEMBL2377749

 71 75  0  0  0  0  0  0  0  0999 V2000
    4.3215    5.3527   -1.4733 C   0  0  0  0  0
    4.9176    3.9803   -1.3441 C   0  0  0  0  0
    6.2539    3.8220   -0.9444 C   0  0  0  0  0
    6.7841    2.5224   -0.8708 C   0  0  0  0  0
    6.0166    1.3925   -1.1616 C   0  0  0  0  0
    4.6646    1.5657   -1.5137 C   0  0  0  0  0
    4.1290    2.8557   -1.6045 C   0  0  0  0  0
    6.6871    0.1847   -1.0859 N   0  0  0  0  0
    7.9360    0.4003   -0.7717 C   0  0  0  0  0
    8.3785    2.0157   -0.4510 S   0  0  0  0  0
    8.9717   -0.4847   -0.6421 N   0  0  0  0  0
    8.9096   -1.7674   -1.1305 C   0  0  0  0  0
    7.9852   -2.2035   -1.8108 O   0  0  0  0  0
   10.0203   -2.5686   -0.8139 N   0  0  0  0  0
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   11.7793   -8.4008   -0.4197 C   0  0  0  0  0
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   12.3062   -1.4936   -0.7723 C   0  0  0  0  0
   13.3570   -0.9746    0.1198 N   0  0  0  0  0
   14.6500   -0.7889   -0.5768 C   0  0  0  0  0
   14.7157    0.4573   -1.4744 C   0  0  0  0  0
   14.3803    1.6453   -0.7471 O   0  0  0  0  0
   13.0824    1.5301   -0.1580 C   0  0  0  0  0
   12.9987    0.3066    0.7707 C   0  0  0  0  0
    3.7562    5.4350   -2.4074 H   0  0  0  0  0
    5.0990    6.1235   -1.4952 H   0  0  0  0  0
    3.6548    5.5553   -0.6292 H   0  0  0  0  0
    6.8771    4.6831   -0.7184 H   0  0  0  0  0
    4.0550    0.6945   -1.7311 H   0  0  0  0  0
    3.0866    2.9715   -1.8943 H   0  0  0  0  0
    9.8544   -0.0791   -0.4050 H   0  0  0  0  0
   10.8249   -3.6872   -2.3524 H   0  0  0  0  0
    9.1717   -4.1283   -1.9608 H   0  0  0  0  0
   10.1054   -4.9432    0.3294 H   0  0  0  0  0
   11.6878   -4.9102   -0.4195 H   0  0  0  0  0
    9.2507   -6.4813   -1.3774 H   0  0  0  0  0
    9.3701   -8.0382   -3.2069 H   0  0  0  0  0
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   12.3179   -7.2970   -6.2325 H   0  0  0  0  0
   13.5148   -5.7592   -4.7002 H   0  0  0  0  0
   12.6788   -5.3682   -2.4279 H   0  0  0  0  0
    9.0964   -6.9775    1.1172 H   0  0  0  0  0
    9.6335   -8.6974    2.7918 H   0  0  0  0  0
   11.5237  -10.2605    2.4211 H   0  0  0  0  0
   12.8914  -10.0746    0.3606 H   0  0  0  0  0
   12.4037   -8.3532   -1.3079 H   0  0  0  0  0
   11.5179   -2.9780    0.6092 H   0  0  0  0  0
   10.7593   -1.4316    0.7750 H   0  0  0  0  0
   11.9313   -0.7252   -1.4572 H   0  0  0  0  0
   12.7259   -2.2867   -1.4071 H   0  0  0  0  0
   14.9145   -1.6841   -1.1515 H   0  0  0  0  0
   15.4207   -0.6918    0.1995 H   0  0  0  0  0
   15.7343    0.5841   -1.8529 H   0  0  0  0  0
   14.0469    0.3646   -2.3389 H   0  0  0  0  0
   12.8999    2.4420    0.4201 H   0  0  0  0  0
   12.3277    1.4900   -0.9514 H   0  0  0  0  0
   13.7047    0.4550    1.5984 H   0  0  0  0  0
   12.0069    0.2593    1.2312 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  2  3  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2377749

>  <PubChem CID>
73350407

>  <Formula>
C30H34N4O2S

>  <Molecular Weight>
514.688000

>  <IUPAC Name>
1-(3,3-diphenylpropyl)-3-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C(S2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(S2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5

>  <InChI Std. ID>
InChI=1S/C30H34N4O2S/c1-23-12-13-27-28(22-23)37-29(31-27)32-30(35)34(17-16-33-18-20-36-21-19-33)15-14-26(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,22,26H,14-21H2,1H3,(H,31,32,35)

>  <InChI Key>
DUAQFJITTLWUAT-UHFFFAOYSA-N

