
 CHEMBL357502

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.9119    0.0497    0.2877 C   0  0  0  0  0
    4.9668    1.0522    1.4023 C   0  0  0  0  0
    4.6112    2.3886    1.1545 C   0  0  0  0  0
    4.6343    3.3382    2.1787 C   0  0  0  0  0
    5.0100    2.9363    3.4660 C   0  0  0  0  0
    5.3632    1.6108    3.7229 C   0  0  0  0  0
    5.3391    0.6696    2.6949 C   0  0  0  0  0
    4.2659    4.6848    2.0043 N   0  0  0  0  0
    4.0075    5.3474    0.8234 C   0  0  0  0  0
    4.1830    4.9260   -0.3114 O   0  0  0  0  0
    3.5470    6.6188    1.0789 N   0  0  0  0  0
    3.1421    7.4671   -0.0148 C   0  0  0  0  0
    1.6993    7.1182   -0.4941 C   0  0  0  0  0
    0.9729    6.3465    0.1451 O   0  0  0  0  0
    1.2508    7.7499   -1.6647 N   0  0  0  0  0
    2.0074    8.7396   -2.3781 C   0  0  0  0  0
    1.8898    8.8438   -3.7762 C   0  0  0  0  0
    2.6564    9.7513   -4.5165 C   0  0  0  0  0
    3.5619   10.5843   -3.8758 C   0  0  0  0  0
    3.6719   10.5348   -2.4910 C   0  0  0  0  0
    2.8760    9.6467   -1.7414 C   0  0  0  0  0
    2.9187    9.7930   -0.2577 C   0  0  0  0  0
    3.0766    8.8068    0.5606 N   0  0  0  0  0
    2.7506   11.1637    0.3319 C   0  0  0  0  0
    3.3564   11.4589    1.5590 C   0  0  0  0  0
    3.2048   12.7240    2.1311 C   0  0  0  0  0
    2.4418   13.6959    1.4847 C   0  0  0  0  0
    1.8204   13.4038    0.2722 C   0  0  0  0  0
    1.9657   12.1385   -0.3007 C   0  0  0  0  0
   -0.0467    7.3149   -2.1890 C   0  0  0  0  0
    0.0332    6.1789   -3.2158 C   0  0  0  0  0
    1.1068    5.7078   -3.5947 O   0  0  0  0  0
   -1.3040    5.6747   -3.7729 C   0  0  0  0  0
   -2.0481    6.7374   -4.5779 C   0  0  0  0  0
   -1.4326    6.6804   -5.9730 C   0  0  0  0  0
   -0.8395    5.2808   -6.1173 C   0  0  0  0  0
   -1.1353    4.5588   -4.8043 C   0  0  0  0  0
    5.4872    0.4069   -0.5727 H   0  0  0  0  0
    3.8736   -0.1167   -0.0168 H   0  0  0  0  0
    5.3358   -0.9129    0.5927 H   0  0  0  0  0
    4.3044    2.6635    0.1486 H   0  0  0  0  0
    5.0344    3.6494    4.2852 H   0  0  0  0  0
    5.6539    1.3099    4.7263 H   0  0  0  0  0
    5.6098   -0.3612    2.9091 H   0  0  0  0  0
    4.3081    5.2798    2.8173 H   0  0  0  0  0
    2.9488    6.7114    1.8844 H   0  0  0  0  0
    3.8700    7.3667   -0.8275 H   0  0  0  0  0
    1.2461    8.1824   -4.3468 H   0  0  0  0  0
    2.5603    9.7806   -5.6000 H   0  0  0  0  0
    4.1732   11.2749   -4.4512 H   0  0  0  0  0
    4.3702   11.2060   -1.9947 H   0  0  0  0  0
    3.9484   10.7055    2.0739 H   0  0  0  0  0
    3.6778   12.9477    3.0838 H   0  0  0  0  0
    2.3237   14.6802    1.9328 H   0  0  0  0  0
    1.2153   14.1587   -0.2240 H   0  0  0  0  0
    1.4482   11.9284   -1.2329 H   0  0  0  0  0
   -0.5430    8.1843   -2.6290 H   0  0  0  0  0
   -0.6825    6.9655   -1.3682 H   0  0  0  0  0
   -1.8955    5.3236   -2.9203 H   0  0  0  0  0
   -1.9953    7.7467   -4.1634 H   0  0  0  0  0
   -3.1101    6.4685   -4.6421 H   0  0  0  0  0
   -2.1806    6.8874   -6.7454 H   0  0  0  0  0
   -0.6418    7.4328   -6.0746 H   0  0  0  0  0
   -1.2637    4.7450   -6.9724 H   0  0  0  0  0
    0.2418    5.3524   -6.2817 H   0  0  0  0  0
   -2.0779    4.0058   -4.9028 H   0  0  0  0  0
   -0.3530    3.8364   -4.5528 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 23  1  0  0  0
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 27 28  1  0  0  0
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 28 55  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357502

>  <PubChem CID>
10051431

>  <Formula>
C30H30N4O3

>  <Molecular Weight>
494.595000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5CCCC5

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)C5CCCC5

>  <InChI Std. ID>
InChI=1S/C30H30N4O3/c1-20-10-9-15-23(18-20)31-30(37)33-28-29(36)34(19-26(35)21-11-5-6-12-21)25-17-8-7-16-24(25)27(32-28)22-13-3-2-4-14-22/h2-4,7-10,13-18,21,28H,5-6,11-12,19H2,1H3,(H2,31,33,37)/t28-/m0/s1

>  <InChI Key>
CNBCNQRFXCKGJF-NDEPHWFRSA-N

