
 CHEMBL102867

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.5630   -0.4990    0.8890 C   0  0  0  0  0
    3.0533   -0.3862    0.5598 C   0  0  0  0  0
    3.4075   -1.3879   -0.5428 C   0  0  0  0  0
    3.4060    1.0691    0.1848 C   0  0  0  0  0
    4.8919    1.2589   -0.1400 C   0  0  0  0  0
    5.2397    2.6524   -0.4869 N   0  0  0  0  0
    5.5656    3.6193    0.5392 C   0  0  0  0  0
    6.0009    3.1231    1.7960 C   0  0  0  0  0
    6.3745    3.9470    2.8662 C   0  0  0  0  0
    6.3296    5.3186    2.7156 C   0  0  0  0  0
    5.8792    5.8438    1.5070 C   0  0  0  0  0
    5.4594    5.0353    0.4093 C   0  0  0  0  0
    4.9407    5.7473   -0.7334 N   0  0  0  0  0
    4.9846    5.3465   -2.0647 C   0  0  0  0  0
    4.3218    5.8941   -2.9529 O   0  0  0  0  0
    5.8379    4.1496   -2.3960 C   0  0  0  0  0
    5.1622    2.9145   -1.8570 C   0  0  0  0  0
    4.5770    2.1494   -2.6317 O   0  0  0  0  0
    7.2596    4.2753   -2.0345 N   0  0  0  0  0
    8.0656    5.0399   -2.8479 C   0  0  0  0  0
    7.6063    5.6174   -3.8189 O   0  0  0  0  0
    9.3781    5.0411   -2.4365 N   0  0  0  0  0
   10.4406    5.7466   -3.0487 C   0  0  0  0  0
   10.2698    6.6524   -4.1006 C   0  0  0  0  0
   11.3660    7.3102   -4.6654 C   0  0  0  0  0
   12.6478    7.0752   -4.1796 C   0  0  0  0  0
   12.8327    6.1820   -3.1272 C   0  0  0  0  0
   11.7352    5.5212   -2.5639 C   0  0  0  0  0
    4.2764    6.9900   -0.4686 C   0  0  0  0  0
    4.7705    8.1807   -1.0200 C   0  0  0  0  0
    4.1521    9.3972   -0.7265 C   0  0  0  0  0
    3.0169    9.4259    0.0830 C   0  0  0  0  0
    2.5009    8.2408    0.6074 C   0  0  0  0  0
    3.1346    7.0252    0.3442 C   0  0  0  0  0
    6.8133    6.4156    3.9553 Cl  0  0  0  0  0
    6.9039    3.1894    4.3255 Cl  0  0  0  0  0
    1.2884    0.1825    1.7004 H   0  0  0  0  0
    1.3129   -1.5164    1.2096 H   0  0  0  0  0
    0.9445   -0.2594    0.0172 H   0  0  0  0  0
    3.6180   -0.6592    1.4604 H   0  0  0  0  0
    2.9536   -1.1042   -1.4983 H   0  0  0  0  0
    3.0552   -2.3928   -0.2855 H   0  0  0  0  0
    4.4902   -1.4587   -0.6852 H   0  0  0  0  0
    3.1318    1.7293    1.0173 H   0  0  0  0  0
    2.7976    1.3865   -0.6715 H   0  0  0  0  0
    5.1528    0.6298   -0.9996 H   0  0  0  0  0
    5.5226    0.8605    0.6548 H   0  0  0  0  0
    6.0955    2.0603    1.9886 H   0  0  0  0  0
    5.8736    6.9314    1.4214 H   0  0  0  0  0
    5.8130    4.0435   -3.4900 H   0  0  0  0  0
    7.5651    4.0535   -1.1012 H   0  0  0  0  0
    9.6306    4.3853   -1.7149 H   0  0  0  0  0
    9.2919    6.8755   -4.5151 H   0  0  0  0  0
   11.2098    8.0045   -5.4874 H   0  0  0  0  0
   13.4983    7.5875   -4.6221 H   0  0  0  0  0
   13.8336    5.9973   -2.7461 H   0  0  0  0  0
   11.9122    4.8275   -1.7472 H   0  0  0  0  0
    5.6502    8.1712   -1.6598 H   0  0  0  0  0
    4.5513   10.3213   -1.1375 H   0  0  0  0  0
    2.5251   10.3726    0.2933 H   0  0  0  0  0
    1.5980    8.2635    1.2121 H   0  0  0  0  0
    2.7100    6.1073    0.7410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
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 31 32  2  0  0  0
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 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102867

>  <PubChem CID>
19043361

>  <Formula>
C27H26Cl2N4O3

>  <Molecular Weight>
525.430000

>  <IUPAC Name>
1-[7,8-dichloro-1-(3-methylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CCN1C2=CC(=C(C=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=CC=C3)C4=CC=CC=C4)Cl)Cl

>  <Isomeric SMILES>
CC(C)CCN1C2=CC(=C(C=C2N(C(=O)C(C1=O)NC(=O)NC3=CC=CC=C3)C4=CC=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,15-17,24H,13-14H2,1-2H3,(H2,30,31,36)

>  <InChI Key>
ANYJYMDHMSMVDX-UHFFFAOYSA-N

