
 CHEMBL398312

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.4447    0.4733   -1.3320 C   0  0  0  0  0
    2.7918    0.5005   -0.7810 N   0  0  0  0  0
    3.6472    1.6090   -1.0804 C   0  0  0  0  0
    3.4761    2.3056   -2.2906 C   0  0  0  0  0
    4.3414    3.3386   -2.6656 C   0  0  0  0  0
    5.3969    3.7010   -1.8379 C   0  0  0  0  0
    5.5653    3.0557   -0.6165 C   0  0  0  0  0
    4.6776    2.0391   -0.2198 C   0  0  0  0  0
    4.8359    1.4898    1.1613 C   0  0  0  0  0
    4.8819    0.2260    1.4307 N   0  0  0  0  0
    4.7300   -0.6863    0.3048 C   0  0  0  0  0
    3.2306   -0.6531   -0.1086 C   0  0  0  0  0
    2.4718   -1.5971    0.1433 O   0  0  0  0  0
    5.0974   -1.9903    0.7981 N   0  0  0  0  0
    5.5865   -2.9330   -0.0760 C   0  0  0  0  0
    5.7763   -2.6901   -1.2614 O   0  0  0  0  0
    5.8913   -4.1026    0.5850 N   0  0  0  0  0
    6.5363   -5.2454    0.0700 C   0  0  0  0  0
    6.9139   -5.3891   -1.2658 C   0  0  0  0  0
    7.5844   -6.5373   -1.6942 C   0  0  0  0  0
    7.8803   -7.5557   -0.7892 C   0  0  0  0  0
    7.5040   -7.4393    0.5547 C   0  0  0  0  0
    6.8285   -6.2795    0.9716 C   0  0  0  0  0
    7.8138   -8.4960    1.5087 C   0  0  0  0  0
    8.4817   -9.6269    1.2135 N   0  0  0  0  0
    8.4915  -10.2180    2.4164 N   0  0  0  0  0
    7.8920   -9.5496    3.4065 N   0  0  0  0  0
    7.4508   -8.4377    2.8368 N   0  0  0  0  0
    4.9444    2.4450    2.3140 C   0  0  0  0  0
    4.3380    3.7080    2.2830 C   0  0  0  0  0
    4.4540    4.5686    3.3773 C   0  0  0  0  0
    5.1594    4.1677    4.5111 C   0  0  0  0  0
    5.7469    2.9046    4.5571 C   0  0  0  0  0
    5.6380    2.0439    3.4634 C   0  0  0  0  0
    1.0105    1.4783   -1.3277 H   0  0  0  0  0
    0.7898   -0.1700   -0.7365 H   0  0  0  0  0
    1.4824    0.0761   -2.3509 H   0  0  0  0  0
    2.6980    2.0255   -2.9964 H   0  0  0  0  0
    4.2016    3.8422   -3.6198 H   0  0  0  0  0
    6.0837    4.4883   -2.1397 H   0  0  0  0  0
    6.3885    3.3555    0.0293 H   0  0  0  0  0
    5.3762   -0.4366   -0.5442 H   0  0  0  0  0
    4.4952   -2.3191    1.5350 H   0  0  0  0  0
    5.7158   -4.0868    1.5784 H   0  0  0  0  0
    6.7077   -4.6189   -2.0026 H   0  0  0  0  0
    7.8796   -6.6316   -2.7364 H   0  0  0  0  0
    8.4081   -8.4398   -1.1413 H   0  0  0  0  0
    6.5378   -6.1807    2.0157 H   0  0  0  0  0
    8.9292  -11.1218    2.5719 H   0  0  0  0  0
    3.7581    4.0350    1.4243 H   0  0  0  0  0
    3.9854    5.5492    3.3491 H   0  0  0  0  0
    5.2430    4.8362    5.3644 H   0  0  0  0  0
    6.2855    2.5851    5.4458 H   0  0  0  0  0
    6.0957    1.0579    3.5123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
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 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 53  1  0  0  0
 34 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398312

>  <PubChem CID>
10411553

>  <Formula>
C24H20N8O2

>  <Molecular Weight>
452.478000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H20N8O2/c1-32-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-22(23(32)33)27-24(34)25-17-11-7-10-16(14-17)21-28-30-31-29-21/h2-14,22H,1H3,(H2,25,27,34)(H,28,29,30,31)/t22-/m0/s1

>  <InChI Key>
CAXKLUBUODFNJX-QFIPXVFZSA-N

