
 CHEMBL258630

 74 78  0  0  0  0  0  0  0  0999 V2000
    9.4391    3.6141   -3.9692 C   0  0  0  0  0
    9.4195    4.9929   -3.3784 C   0  0  0  0  0
    8.2206    5.5307   -2.8818 C   0  0  0  0  0
    8.1741    6.8185   -2.3397 C   0  0  0  0  0
    9.3464    7.5839   -2.3288 C   0  0  0  0  0
   10.5414    7.0650   -2.8356 C   0  0  0  0  0
   10.5777    5.7743   -3.3603 C   0  0  0  0  0
    7.0095    7.3992   -1.7873 N   0  0  0  0  0
    5.7842    6.7983   -1.6072 C   0  0  0  0  0
    5.4722    5.6581   -1.9266 O   0  0  0  0  0
    4.8797    7.6413   -1.0043 N   0  0  0  0  0
    3.5734    7.1173   -0.5788 C   0  0  0  0  0
    2.9787    7.8830    0.5807 C   0  0  0  0  0
    2.7044    7.2984    1.6367 O   0  0  0  0  0
    2.7527    9.2508    0.4253 N   0  0  0  0  0
    2.9898   10.0084   -0.7815 C   0  0  0  0  0
    3.3390   11.3737   -0.6521 C   0  0  0  0  0
    3.5842   12.1950   -1.7529 C   0  0  0  0  0
    3.5088   11.6688   -3.0269 C   0  0  0  0  0
    3.1496   10.3346   -3.1950 C   0  0  0  0  0
    2.8447    9.4936   -2.1012 C   0  0  0  0  0
    2.2696    8.2116   -2.3957 N   0  0  0  0  0
    2.5128    7.0557   -1.6634 C   0  0  0  0  0
    1.8322    6.0351   -1.8173 O   0  0  0  0  0
    1.4045    8.0594   -3.5811 C   0  0  0  0  0
    0.4706    9.2246   -3.9481 C   0  0  0  0  0
    0.4700    9.6753   -5.0981 O   0  0  0  0  0
   -0.3913    9.7119   -2.9923 N   0  0  0  0  0
   -1.2271   10.8663   -3.2661 C   0  0  0  0  0
   -1.8004   11.2424   -1.9095 C   0  0  0  0  0
   -1.9218    9.8912   -1.2146 C   0  0  0  0  0
   -0.6695    9.1555   -1.6781 C   0  0  0  0  0
    2.4034    9.9494    1.6699 C   0  0  0  0  0
    3.6597   10.3051    2.4833 C   0  0  0  0  0
    4.7985   10.1434    2.0327 O   0  0  0  0  0
    3.4463   10.8761    3.7193 N   0  0  0  0  0
    2.1674   11.1376    4.3609 C   0  0  0  0  0
    2.5196   12.0504    5.5263 C   0  0  0  0  0
    3.9133   11.5756    5.9184 C   0  0  0  0  0
    4.5565   11.2534    4.5769 C   0  0  0  0  0
    8.6489    2.9898   -3.5392 H   0  0  0  0  0
   10.3928    3.1166   -3.7614 H   0  0  0  0  0
    9.2950    3.6676   -5.0527 H   0  0  0  0  0
    7.3290    4.9122   -2.9316 H   0  0  0  0  0
    9.3503    8.5898   -1.9193 H   0  0  0  0  0
   11.4465    7.6671   -2.8177 H   0  0  0  0  0
   11.5132    5.3799   -3.7506 H   0  0  0  0  0
    7.1053    8.3381   -1.4336 H   0  0  0  0  0
    5.2005    8.5080   -0.5965 H   0  0  0  0  0
    3.7391    6.0879   -0.2324 H   0  0  0  0  0
    3.4607   11.8440    0.3195 H   0  0  0  0  0
    3.8473   13.2394   -1.6055 H   0  0  0  0  0
    3.7108   12.2922   -3.8942 H   0  0  0  0  0
    3.1039    9.9634   -4.2176 H   0  0  0  0  0
    0.7613    7.1771   -3.4836 H   0  0  0  0  0
    2.0662    7.8586   -4.4331 H   0  0  0  0  0
   -2.0137   10.5577   -3.9634 H   0  0  0  0  0
   -0.6439   11.6731   -3.7207 H   0  0  0  0  0
   -1.0915   11.8776   -1.3641 H   0  0  0  0  0
   -2.7517   11.7752   -1.9862 H   0  0  0  0  0
   -1.9821    9.9765   -0.1260 H   0  0  0  0  0
   -2.8182    9.3705   -1.5712 H   0  0  0  0  0
    0.1663    9.3900   -1.0157 H   0  0  0  0  0
   -0.8020    8.0719   -1.7261 H   0  0  0  0  0
    1.7622    9.3075    2.2850 H   0  0  0  0  0
    1.8204   10.8491    1.4471 H   0  0  0  0  0
    1.7639   10.1806    4.7093 H   0  0  0  0  0
    1.4591   11.5954    3.6657 H   0  0  0  0  0
    2.5666   13.0920    5.1859 H   0  0  0  0  0
    1.7984   11.9881    6.3453 H   0  0  0  0  0
    4.4763   12.3212    6.4863 H   0  0  0  0  0
    3.8366   10.6659    6.5260 H   0  0  0  0  0
    5.0343   12.1359    4.1377 H   0  0  0  0  0
    5.2924   10.4461    4.6427 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
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 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 39 40  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL258630

>  <PubChem CID>
44451577

>  <Formula>
C29H34N6O5

>  <Molecular Weight>
546.628000

>  <IUPAC Name>
1-[2,4-dioxo-1,5-bis(2-oxo-2-pyrrolidin-1-ylethyl)-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3N(C2=O)CC(=O)N4CCCC4)CC(=O)N5CCCC5

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3N(C2=O)CC(=O)N4CCCC4)CC(=O)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C29H34N6O5/c1-20-9-8-10-21(17-20)30-29(40)31-26-27(38)34(18-24(36)32-13-4-5-14-32)22-11-2-3-12-23(22)35(28(26)39)19-25(37)33-15-6-7-16-33/h2-3,8-12,17,26H,4-7,13-16,18-19H2,1H3,(H2,30,31,40)

>  <InChI Key>
TYMMXZFVKMSUTR-UHFFFAOYSA-N

