
 CHEMBL2377741

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.6137    1.1100   -2.2770 C   0  0  0  0  0
    1.6218   -0.3159   -2.2760 O   0  0  0  0  0
    0.7481   -0.9159   -1.3741 C   0  0  0  0  0
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    1.0207   -2.2679   -1.1265 C   0  0  0  0  0
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   -5.0998    7.9561    2.5406 C   0  0  0  0  0
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    0.7160    1.4992   -2.7674 H   0  0  0  0  0
    2.4739    1.4432   -2.8664 H   0  0  0  0  0
    1.7379    1.5149   -1.2668 H   0  0  0  0  0
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    0.4851   -4.0479   -0.0532 H   0  0  0  0  0
    1.8629   -2.7395   -1.6288 H   0  0  0  0  0
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   -3.0792    6.7480   -0.7580 H   0  0  0  0  0
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    0.3975    5.9257   -2.5598 H   0  0  0  0  0
    2.4031    6.9279   -1.5590 H   0  0  0  0  0
    2.5166    9.3719   -1.1425 H   0  0  0  0  0
    0.5888   10.8176   -1.7342 H   0  0  0  0  0
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   -0.4397    8.4113   -7.5802 H   0  0  0  0  0
   -2.1722    7.0570   -8.7280 H   0  0  0  0  0
   -3.8081    5.7647   -7.3852 H   0  0  0  0  0
   -3.7420    5.8257   -4.9529 H   0  0  0  0  0
   -4.4806    3.8788    0.7327 H   0  0  0  0  0
   -4.7244    5.4977    0.1119 H   0  0  0  0  0
   -2.9033    6.3459    1.6599 H   0  0  0  0  0
   -2.6346    4.7093    2.2195 H   0  0  0  0  0
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   -5.9856    8.5759    2.3681 H   0  0  0  0  0
   -4.4055    8.1402    1.7126 H   0  0  0  0  0
   -6.2636    6.3760    3.4181 H   0  0  0  0  0
   -6.0226    6.1723    1.7035 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2377741

>  <PubChem CID>
11955188

>  <Formula>
C30H34N4O3S

>  <Molecular Weight>
530.687000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C2C(=CC=C1)SC(=N2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5

>  <Isomeric SMILES>
COC1=C2C(=CC=C1)SC(=N2)NC(=O)N(CCC(C3=CC=CC=C3)C4=CC=CC=C4)CCN5CCOCC5

>  <InChI Std. ID>
InChI=1S/C30H34N4O3S/c1-36-26-13-8-14-27-28(26)31-29(38-27)32-30(35)34(18-17-33-19-21-37-22-20-33)16-15-25(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,25H,15-22H2,1H3,(H,31,32,35)

>  <InChI Key>
CIIJGMNXBMHIFX-UHFFFAOYSA-N

