
 CHEMBL347329

 67 71  0  0  0  0  0  0  0  0999 V2000
   11.5411    4.6687    1.3739 C   0  0  0  0  0
   10.5596    5.7414    1.0046 C   0  0  0  0  0
    9.1977    5.4279    0.8506 C   0  0  0  0  0
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    4.3530    6.3591   -0.7493 C   0  0  0  0  0
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    2.2977    7.1683   -1.9802 N   0  0  0  0  0
    2.9508    8.4003   -2.3351 C   0  0  0  0  0
    2.6486    9.0294   -3.5583 C   0  0  0  0  0
    3.3284   10.1742   -3.9931 C   0  0  0  0  0
    4.3346   10.7256   -3.2163 C   0  0  0  0  0
    4.6247   10.1597   -1.9819 C   0  0  0  0  0
    3.9081    9.0364   -1.5224 C   0  0  0  0  0
    4.1493    8.6297   -0.1140 C   0  0  0  0  0
    4.3721    7.4171    0.2514 N   0  0  0  0  0
    4.1696    9.6813    0.9566 C   0  0  0  0  0
    3.3749   10.8314    0.8659 C   0  0  0  0  0
    3.4480   11.8122    1.8570 C   0  0  0  0  0
    4.2994   11.6420    2.9481 C   0  0  0  0  0
    5.0692   10.4853    3.0597 C   0  0  0  0  0
    5.0014    9.5031    2.0704 C   0  0  0  0  0
    0.9949    6.8348   -2.5661 C   0  0  0  0  0
    1.1171    6.0191   -3.8579 C   0  0  0  0  0
    2.1057    6.0951   -4.5924 O   0  0  0  0  0
   -0.0969    5.1836   -4.2553 C   0  0  0  0  0
   -0.7562    5.7345   -5.5282 C   0  0  0  0  0
   -0.6987    4.6077   -6.5573 C   0  0  0  0  0
    0.4526    3.7292   -6.1017 C   0  0  0  0  0
    0.3237    3.7497   -4.5858 C   0  0  0  0  0
   11.3141    3.7363    0.8475 H   0  0  0  0  0
   11.5070    4.4887    2.4532 H   0  0  0  0  0
   12.5619    4.9576    1.1017 H   0  0  0  0  0
    8.8792    4.3962    0.9723 H   0  0  0  0  0
    8.0063    8.5490    0.2082 H   0  0  0  0  0
   10.3903    9.0995    0.4631 H   0  0  0  0  0
   12.0308    7.3285    0.9841 H   0  0  0  0  0
    6.3079    7.0201    0.3216 H   0  0  0  0  0
    4.3572    4.3308   -0.1531 H   0  0  0  0  0
    4.9980    6.5699   -1.6112 H   0  0  0  0  0
    1.9168    8.6184   -4.2477 H   0  0  0  0  0
    3.0846   10.6127   -4.9585 H   0  0  0  0  0
    4.8822   11.5992   -3.5625 H   0  0  0  0  0
    5.4005   10.6144   -1.3681 H   0  0  0  0  0
    2.6892   10.9786    0.0359 H   0  0  0  0  0
    2.8373   12.7085    1.7807 H   0  0  0  0  0
    4.3548   12.4067    3.7193 H   0  0  0  0  0
    5.7208   10.3444    3.9189 H   0  0  0  0  0
    5.6024    8.6027    2.1776 H   0  0  0  0  0
    0.4102    7.7408   -2.7564 H   0  0  0  0  0
    0.4290    6.2418   -1.8386 H   0  0  0  0  0
   -0.8078    5.1812   -3.4222 H   0  0  0  0  0
   -0.2392    6.6234   -5.9078 H   0  0  0  0  0
   -1.7968    6.0234   -5.3428 H   0  0  0  0  0
   -1.6348    4.0369   -6.5370 H   0  0  0  0  0
   -0.5577    4.9829   -7.5754 H   0  0  0  0  0
    0.3899    2.7162   -6.5092 H   0  0  0  0  0
    1.4094    4.1635   -6.4133 H   0  0  0  0  0
   -0.4676    3.0558   -4.2771 H   0  0  0  0  0
    1.2518    3.4416   -4.0940 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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 26 27  2  0  0  0
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 29 56  1  0  0  0
 30 31  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
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 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL347329

>  <PubChem CID>
44367000

>  <Formula>
C30H30N4O3

>  <Molecular Weight>
494.595000

>  <IUPAC Name>
1-[(3S)-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-/m1/s1

>  <InChI Key>
CNBCNQRFXCKGJF-MUUNZHRXSA-N

