
 CHEMBL1808409

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.5050   -0.8571    4.3994 C   0  0  0  0  0
    3.0408   -0.2213    3.0863 C   0  0  0  0  0
    1.5531    0.1256    3.1912 C   0  0  0  0  0
    3.8626    1.0330    2.7151 C   0  0  0  0  0
    5.3382    0.7165    2.4238 C   0  0  0  0  0
    6.1207    1.9186    2.0679 N   0  0  0  0  0
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    7.3021    2.0047    4.1905 C   0  0  0  0  0
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    5.6749    5.3376   -0.1068 O   0  0  0  0  0
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    6.1684    2.2300    0.7081 C   0  0  0  0  0
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    8.4462    3.3419    0.7004 N   0  0  0  0  0
    9.3338    2.5950   -0.0313 C   0  0  0  0  0
    8.9827    2.0401   -1.0674 O   0  0  0  0  0
   10.5901    2.5774    0.5249 N   0  0  0  0  0
   11.7225    1.8812    0.0266 C   0  0  0  0  0
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   15.1364   -0.0706   -1.3515 O   0  0  0  0  0
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    4.2060    6.2740    2.5689 C   0  0  0  0  0
    3.6222    7.5855    2.9277 N   0  0  0  0  0
    3.7699    8.6078    1.8627 C   0  0  0  0  0
    2.8829    8.3626    0.6314 C   0  0  0  0  0
    1.5012    8.2971    1.0068 O   0  0  0  0  0
    1.2879    7.2629    1.9751 C   0  0  0  0  0
    2.1726    7.4616    3.2209 C   0  0  0  0  0
    4.5258   -1.2417    4.3217 H   0  0  0  0  0
    2.8654   -1.7051    4.6682 H   0  0  0  0  0
    3.4723   -0.1356    5.2226 H   0  0  0  0  0
    3.1537   -0.9657    2.2878 H   0  0  0  0  0
    1.3753    0.8942    3.9509 H   0  0  0  0  0
    0.9654   -0.7587    3.4630 H   0  0  0  0  0
    1.1700    0.4953    2.2346 H   0  0  0  0  0
    3.7941    1.7735    3.5219 H   0  0  0  0  0
    3.4177    1.5026    1.8281 H   0  0  0  0  0
    5.3877    0.0020    1.5921 H   0  0  0  0  0
    5.7857    0.1941    3.2669 H   0  0  0  0  0
    7.3405    0.9187    4.2055 H   0  0  0  0  0
    8.3814    2.0693    6.0545 H   0  0  0  0  0
    8.4960    4.5452    6.0842 H   0  0  0  0  0
    7.5836    5.8302    4.2625 H   0  0  0  0  0
    7.0344    3.4179   -0.8173 H   0  0  0  0  0
    8.6747    3.5125    1.6666 H   0  0  0  0  0
   10.7467    3.1702    1.3213 H   0  0  0  0  0
   10.7775    0.8889   -1.6669 H   0  0  0  0  0
   12.7975   -0.2262   -2.4330 H   0  0  0  0  0
   15.0287    1.5181    0.8003 H   0  0  0  0  0
   13.0084    2.6622    1.5894 H   0  0  0  0  0
   15.9062    0.1729   -0.8133 H   0  0  0  0  0
    6.0053    6.9853    1.5708 H   0  0  0  0  0
    6.1912    6.7608    3.2806 H   0  0  0  0  0
    3.9946    5.5713    3.3861 H   0  0  0  0  0
    3.7369    5.8501    1.6748 H   0  0  0  0  0
    4.8144    8.7289    1.5620 H   0  0  0  0  0
    3.4833    9.5727    2.3030 H   0  0  0  0  0
    2.9928    9.1947   -0.0715 H   0  0  0  0  0
    3.1621    7.4457    0.1006 H   0  0  0  0  0
    0.2332    7.3021    2.2658 H   0  0  0  0  0
    1.4622    6.2886    1.5055 H   0  0  0  0  0
    1.8623    8.3913    3.7164 H   0  0  0  0  0
    1.9925    6.6587    3.9450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1808409

>  <PubChem CID>
19700621

>  <Formula>
C27H35N5O5

>  <Molecular Weight>
509.607000

>  <IUPAC Name>
1-(4-hydroxyphenyl)-3-[1-(3-methylbutyl)-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]urea

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=C(C=C3)O)CCN4CCOCC4

>  <Isomeric SMILES>
CC(C)CCN1C2=CC=CC=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=C(C=C3)O)CCN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C27H35N5O5/c1-19(2)11-12-31-22-5-3-4-6-23(22)32(14-13-30-15-17-37-18-16-30)26(35)24(25(31)34)29-27(36)28-20-7-9-21(33)10-8-20/h3-10,19,24,33H,11-18H2,1-2H3,(H2,28,29,36)

>  <InChI Key>
BORKBDSMEYAIER-UHFFFAOYSA-N

