
 CHEMBL3093422

 77 81  0  0  0  0  0  0  0  0999 V2000
    6.4296    0.9952    0.8498 C   0  0  0  0  0
    7.1312    2.3639    0.9720 C   0  0  0  0  0
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    0.6024    4.7524    6.9277 S   0  0  0  0  0
    0.3583    7.2527    8.4324 Cl  0  0  0  0  0
    3.0445    7.8591    6.4670 C   0  0  0  0  0
    4.4387    7.7775    6.3083 C   0  0  0  0  0
    5.2377    8.9244    6.3557 C   0  0  0  0  0
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    7.0240   11.2768    6.6023 O   0  0  0  0  0
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    5.3294   12.2046    8.1682 N   0  0  0  0  0
    6.7717    0.5184   -0.0786 H   0  0  0  0  0
    6.7478    0.3346    1.6650 H   0  0  0  0  0
    8.2140    2.2288    0.8857 H   0  0  0  0  0
    6.9392    2.8357    1.9419 H   0  0  0  0  0
    4.9938    3.9297    0.8481 H   0  0  0  0  0
    5.0522    4.0830   -0.9101 H   0  0  0  0  0
    3.5220    2.2044   -0.3398 H   0  0  0  0  0
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    4.8281    2.2996    2.5222 H   0  0  0  0  0
    4.6713    0.5820    2.8062 H   0  0  0  0  0
    2.3866    0.5673    1.7864 H   0  0  0  0  0
    2.4957    2.3045    1.5095 H   0  0  0  0  0
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   -0.5471    0.5253    9.2874 H   0  0  0  0  0
    1.1611   -1.2045    9.7613 H   0  0  0  0  0
    2.0305   -2.6127    7.9140 H   0  0  0  0  0
    1.1817   -2.3274    5.6303 H   0  0  0  0  0
   -1.8728   -2.0045    2.7649 H   0  0  0  0  0
   -4.2352   -1.9817    2.0946 H   0  0  0  0  0
   -5.8505   -0.4798    3.2292 H   0  0  0  0  0
   -5.0574    1.0566    5.0042 H   0  0  0  0  0
   -2.7115    1.1340    5.6180 H   0  0  0  0  0
    1.1088    2.7146    5.4783 H   0  0  0  0  0
    4.9116    6.8095    6.1409 H   0  0  0  0  0
    6.3142    8.8343    6.2281 H   0  0  0  0  0
    2.7829   11.2470    6.8179 H   0  0  0  0  0
    1.3816    9.2390    6.7033 H   0  0  0  0  0
    4.8966   13.1282    8.1162 H   0  0  0  0  0
    6.1956   12.1900    8.7067 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093422

>  <PubChem CID>
72725275

>  <Formula>
C31H34ClN5O4S2

>  <Molecular Weight>
640.214000

>  <IUPAC Name>
3-[5-chloro-4-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC(=C(S4)Cl)C5=CC=C(C=C5)S(=O)(=O)N

>  <Isomeric SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC(=C(S4)Cl)C5=CC=C(C=C5)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C31H34ClN5O4S2/c32-29-28(25-11-13-26(14-12-25)43(33,39)40)34-30(42-29)35-31(38)37(18-17-36-19-21-41-22-20-36)16-15-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,27H,15-22H2,(H2,33,39,40)(H,34,35,38)

>  <InChI Key>
CXUMJZPVJWIKRT-UHFFFAOYSA-N

