
 CHEMBL351891

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.3891   -0.3747   -0.3745 C   0  0  0  0  0
    1.7843   -0.1517   -0.0253 N   0  0  0  0  0
    2.2795    1.1894    0.0384 C   0  0  0  0  0
    1.7139    2.1765   -0.7877 C   0  0  0  0  0
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    3.3253    3.8170   -0.0387 C   0  0  0  0  0
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    3.3343    1.5752    0.8875 C   0  0  0  0  0
    3.8603    0.6594    1.9417 C   0  0  0  0  0
    4.2502   -0.5507    1.7096 N   0  0  0  0  0
    4.1249   -1.0282    0.3382 C   0  0  0  0  0
    2.6111   -1.2823    0.0810 C   0  0  0  0  0
    2.1711   -2.4342   -0.0350 O   0  0  0  0  0
    4.8437   -2.2802    0.2800 N   0  0  0  0  0
    5.8362   -2.4979   -0.6409 C   0  0  0  0  0
    6.1967   -1.6382   -1.4390 O   0  0  0  0  0
    6.3830   -3.7542   -0.4924 N   0  0  0  0  0
    7.4977   -4.3002   -1.1596 C   0  0  0  0  0
    8.2375   -3.6204   -2.1281 C   0  0  0  0  0
    9.3568   -4.2188   -2.7202 C   0  0  0  0  0
    9.7444   -5.5131   -2.3616 C   0  0  0  0  0
    9.0063   -6.2032   -1.3952 C   0  0  0  0  0
    7.8919   -5.5962   -0.8002 C   0  0  0  0  0
   10.9316   -6.1002   -3.0100 C   0  0  0  0  0
   11.8197   -5.4352   -3.6737 N   0  0  0  0  0
   12.7595   -6.4134   -4.1228 O   0  0  0  0  0
   12.2987   -7.6235   -3.6701 C   0  0  0  0  0
   12.8149   -8.7101   -3.8831 O   0  0  0  0  0
   11.1775   -7.4167   -2.9664 N   0  0  0  0  0
    3.9256    1.1517    3.3574 C   0  0  0  0  0
    4.8749    0.5989    4.2262 C   0  0  0  0  0
    4.9482    1.0278    5.5529 C   0  0  0  0  0
    4.0708    2.0054    6.0198 C   0  0  0  0  0
    3.1119    2.5481    5.1659 C   0  0  0  0  0
    3.0320    2.1180    3.8396 C   0  0  0  0  0
   -0.2440    0.3949    0.0796 H   0  0  0  0  0
    0.0444   -1.3444   -0.0020 H   0  0  0  0  0
    0.2833   -0.3653   -1.4633 H   0  0  0  0  0
    0.8917    1.9453   -1.4603 H   0  0  0  0  0
    1.7943    4.2134   -1.4958 H   0  0  0  0  0
    3.7434    4.8198   -0.0873 H   0  0  0  0  0
    4.7188    3.1520    1.4486 H   0  0  0  0  0
    4.5293   -0.3340   -0.4058 H   0  0  0  0  0
    4.3106   -3.0685    0.6129 H   0  0  0  0  0
    5.9716   -4.3120    0.2402 H   0  0  0  0  0
    7.9799   -2.6129   -2.4404 H   0  0  0  0  0
    9.9198   -3.6584   -3.4650 H   0  0  0  0  0
    9.2870   -7.1990   -1.0674 H   0  0  0  0  0
    7.3412   -6.1491   -0.0426 H   0  0  0  0  0
   10.6346   -8.1612   -2.5719 H   0  0  0  0  0
    5.5603   -0.1690    3.8733 H   0  0  0  0  0
    5.6875    0.5943    6.2216 H   0  0  0  0  0
    4.1282    2.3372    7.0536 H   0  0  0  0  0
    2.4196    3.3006    5.5354 H   0  0  0  0  0
    2.2563    2.5370    3.2046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL351891

>  <PubChem CID>
136055865

>  <Formula>
C25H20N6O4

>  <Molecular Weight>
468.473000

>  <IUPAC Name>
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]urea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=C(C=C3)C4=NOC(=O)N4)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)NC3=CC=C(C=C3)C4=NOC(=O)N4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H20N6O4/c1-31-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)27-22(23(31)32)28-24(33)26-17-13-11-16(12-14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)/t22-/m1/s1

>  <InChI Key>
BNQCFNRZSLYOSO-JOCHJYFZSA-N

