
 CHEMBL152306

 66 70  0  0  0  0  0  0  0  0999 V2000
   10.6255    2.3308   -1.2300 C   0  0  0  0  0
    9.8454    2.9637   -0.1159 C   0  0  0  0  0
    8.5570    3.4656   -0.3550 C   0  0  0  0  0
    7.8847    4.1899    0.6341 C   0  0  0  0  0
    8.4756    4.3583    1.8881 C   0  0  0  0  0
    9.7386    3.8267    2.1467 C   0  0  0  0  0
   10.4289    3.1477    1.1435 C   0  0  0  0  0
    6.6199    4.7371    0.3344 N   0  0  0  0  0
    6.2407    6.0038    0.7361 C   0  0  0  0  0
    6.9717    6.8191    1.2840 O   0  0  0  0  0
    4.9542    6.2790    0.3502 N   0  0  0  0  0
    4.4140    7.6077    0.5009 C   0  0  0  0  0
    3.0357    7.7075   -0.1972 C   0  0  0  0  0
    2.4237    6.6973   -0.5653 O   0  0  0  0  0
    2.5337    9.0022   -0.3945 N   0  0  0  0  0
    3.2064   10.1846    0.0759 C   0  0  0  0  0
    3.1706   11.3526   -0.7097 C   0  0  0  0  0
    3.8271   12.5272   -0.3323 C   0  0  0  0  0
    4.5558   12.5625    0.8442 C   0  0  0  0  0
    4.6167   11.4250    1.6441 C   0  0  0  0  0
    3.9309   10.2444    1.2878 C   0  0  0  0  0
    4.0002    9.0999    2.2540 C   0  0  0  0  0
    4.1925    7.8655    1.9138 N   0  0  0  0  0
    3.8647    9.3979    3.7174 C   0  0  0  0  0
    4.5384    8.6081    4.6437 C   0  0  0  0  0
    4.4175    8.9250    5.9932 C   0  0  0  0  0
    3.6265   10.0053    6.3696 C   0  0  0  0  0
    2.9884   10.7325    5.3764 C   0  0  0  0  0
    3.0906   10.4596    4.0576 N   0  0  0  0  0
    1.3373    9.1207   -1.2454 C   0  0  0  0  0
    1.7001    9.2316   -2.7285 C   0  0  0  0  0
    2.8391    9.0419   -3.1559 O   0  0  0  0  0
    0.6262    9.5053   -3.7280 C   0  0  0  0  0
    0.6110    8.6345   -4.8336 C   0  0  0  0  0
   -0.2989    8.8110   -5.8756 C   0  0  0  0  0
   -1.2077    9.8597   -5.8252 C   0  0  0  0  0
   -1.1976   10.7348   -4.7393 C   0  0  0  0  0
   -0.2703   10.5906   -3.6869 C   0  0  0  0  0
   -0.3188   11.6361   -2.6122 C   0  0  0  0  0
    9.9821    1.6872   -1.8373 H   0  0  0  0  0
   11.4407    1.7114   -0.8429 H   0  0  0  0  0
   11.0563    3.1075   -1.8687 H   0  0  0  0  0
    8.1128    3.3447   -1.3393 H   0  0  0  0  0
    7.9567    4.8994    2.6752 H   0  0  0  0  0
   10.1915    3.9627    3.1250 H   0  0  0  0  0
   11.4303    2.7755    1.3474 H   0  0  0  0  0
    6.1920    4.4536   -0.5351 H   0  0  0  0  0
    4.2800    5.5285    0.3775 H   0  0  0  0  0
    5.1370    8.2899    0.0382 H   0  0  0  0  0
    2.6953   11.3648   -1.6827 H   0  0  0  0  0
    3.7855   13.4021   -0.9772 H   0  0  0  0  0
    5.0816   13.4675    1.1366 H   0  0  0  0  0
    5.2021   11.4726    2.5597 H   0  0  0  0  0
    5.1565    7.7757    4.3197 H   0  0  0  0  0
    4.9368    8.3330    6.7419 H   0  0  0  0  0
    3.5093   10.2737    7.4138 H   0  0  0  0  0
    2.3593   11.5825    5.6256 H   0  0  0  0  0
    0.7515    9.9706   -0.8941 H   0  0  0  0  0
    0.7122    8.2282   -1.1270 H   0  0  0  0  0
    1.3284    7.8166   -4.8932 H   0  0  0  0  0
   -0.2883    8.1380   -6.7289 H   0  0  0  0  0
   -1.9154   10.0094   -6.6375 H   0  0  0  0  0
   -1.9088   11.5605   -4.7313 H   0  0  0  0  0
    0.6360   11.7552   -2.1051 H   0  0  0  0  0
   -1.0936   11.3904   -1.8797 H   0  0  0  0  0
   -0.5443   12.6189   -3.0435 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 15  1  0  0  0
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 15 16  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
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 28 57  1  0  0  0
 30 31  1  0  0  0
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 30 59  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 37 38  2  0  0  0
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 38 39  1  0  0  0
 39 64  1  0  0  0
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 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL152306

>  <PubChem CID>
10006792

>  <Formula>
C31H27N5O3

>  <Molecular Weight>
517.589000

>  <IUPAC Name>
1-(3-methylphenyl)-3-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]urea

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=N4)CC(=O)C5=CC=CC=C5C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=N4)CC(=O)C5=CC=CC=C5C

>  <InChI Std. ID>
InChI=1S/C31H27N5O3/c1-20-10-9-12-22(18-20)33-31(39)35-29-30(38)36(19-27(37)23-13-4-3-11-21(23)2)26-16-6-5-14-24(26)28(34-29)25-15-7-8-17-32-25/h3-18,29H,19H2,1-2H3,(H2,33,35,39)

>  <InChI Key>
BNIXNHYHBPXENI-UHFFFAOYSA-N

