
 CHEMBL330773

 69 72  0  0  0  0  0  0  0  0999 V2000
    5.1252   -1.3124    1.5681 C   0  0  0  0  0
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    7.2717    6.0540   -1.6073 O   0  0  0  0  0
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    7.3901   -1.9424    0.1223 H   0  0  0  0  0
    6.6128   -2.1190   -1.4590 H   0  0  0  0  0
    6.1664   -3.1956   -0.1294 H   0  0  0  0  0
    3.1930   -0.9429   -0.3438 H   0  0  0  0  0
    3.7742   -2.5980   -0.4971 H   0  0  0  0  0
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    6.0908    0.2772   -1.3738 H   0  0  0  0  0
    6.7235    0.4961    0.2395 H   0  0  0  0  0
    4.4225    1.3697    0.9729 H   0  0  0  0  0
    3.8737    1.1936   -0.6591 H   0  0  0  0  0
    6.1248    2.1282    2.0556 H   0  0  0  0  0
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    5.7074    6.0095    3.7714 H   0  0  0  0  0
    5.1891    6.9506    1.5914 H   0  0  0  0  0
    5.4227    4.4855   -3.2644 H   0  0  0  0  0
    8.0772    3.6284   -2.2349 H   0  0  0  0  0
    9.4057    2.9265   -3.7581 H   0  0  0  0  0
    8.2217    4.7284   -6.8268 H   0  0  0  0  0
   11.7579    3.6491   -9.0005 H   0  0  0  0  0
   12.6409    2.4848   -7.0071 H   0  0  0  0  0
   11.3330    2.4143   -4.9237 H   0  0  0  0  0
    7.7401    4.0999  -11.0286 H   0  0  0  0  0
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    6.0605    8.0610   -1.7935 H   0  0  0  0  0
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    2.5270   10.3090   -0.9158 H   0  0  0  0  0
    1.4256    8.2698   -0.0272 H   0  0  0  0  0
    2.6391    6.1269    0.0189 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL330773

>  <PubChem CID>
10768190

>  <Formula>
C29H32N4O3S

>  <Molecular Weight>
516.660000

>  <IUPAC Name>
1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC(=CC=C3)SC)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC(=CC=C3)SC)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32N4O3S/c1-29(2,3)17-18-32-23-15-8-9-16-24(23)33(21-12-6-5-7-13-21)27(35)25(26(32)34)31-28(36)30-20-11-10-14-22(19-20)37-4/h5-16,19,25H,17-18H2,1-4H3,(H2,30,31,36)

>  <InChI Key>
BQKVUUOEFFCBIC-UHFFFAOYSA-N

