
 CHEMBL350853

 57 60  0  0  0  0  0  0  0  0999 V2000
   12.2627    7.0781   -1.2907 C   0  0  0  0  0
   11.1911    6.2173   -0.6875 C   0  0  0  0  0
    9.8469    6.6228   -0.7329 C   0  0  0  0  0
    8.8396    5.8217   -0.1891 C   0  0  0  0  0
    9.1892    4.5995    0.3984 C   0  0  0  0  0
   10.5187    4.1768    0.4253 C   0  0  0  0  0
   11.5167    4.9812   -0.1208 C   0  0  0  0  0
    7.4765    6.1749   -0.1759 N   0  0  0  0  0
    6.8642    7.2210   -0.8334 C   0  0  0  0  0
    7.3887    7.9903   -1.6329 O   0  0  0  0  0
    5.5300    7.2713   -0.5242 N   0  0  0  0  0
    4.6202    8.2202   -1.1188 C   0  0  0  0  0
    3.2094    7.5802   -1.0960 C   0  0  0  0  0
    2.9988    6.5196   -0.4906 O   0  0  0  0  0
    2.2067    8.2285   -1.8232 N   0  0  0  0  0
    2.4116    9.4566   -2.5284 C   0  0  0  0  0
    1.7100    9.6770   -3.7305 C   0  0  0  0  0
    1.8808   10.8474   -4.4760 C   0  0  0  0  0
    2.7461   11.8356   -4.0288 C   0  0  0  0  0
    3.4301   11.6560   -2.8297 C   0  0  0  0  0
    3.2713   10.4773   -2.0762 C   0  0  0  0  0
    3.9716   10.4387   -0.7493 C   0  0  0  0  0
    4.5836    9.4017   -0.2734 N   0  0  0  0  0
    3.9454   11.6177   -0.0046 N   0  0  0  0  0
    5.2577   12.1848    0.3584 C   0  0  0  0  0
    5.0779   13.6459    0.7674 C   0  0  0  0  0
    4.0861   13.7745    1.9217 C   0  0  0  0  0
    2.7733   13.0670    1.5928 C   0  0  0  0  0
    3.0134   11.6295    1.1364 C   0  0  0  0  0
    0.9326    7.5362   -1.9582 C   0  0  0  0  0
   11.9722    8.1337   -1.2801 H   0  0  0  0  0
   12.4503    6.7737   -2.3248 H   0  0  0  0  0
   13.1937    6.9932   -0.7201 H   0  0  0  0  0
    9.6086    7.5807   -1.1861 H   0  0  0  0  0
    8.4292    3.9541    0.8316 H   0  0  0  0  0
   10.7761    3.2193    0.8703 H   0  0  0  0  0
   12.5495    4.6412   -0.0983 H   0  0  0  0  0
    6.8492    5.5292    0.2770 H   0  0  0  0  0
    5.1565    6.7456    0.2474 H   0  0  0  0  0
    4.9497    8.4193   -2.1445 H   0  0  0  0  0
    1.0413    8.9227   -4.1376 H   0  0  0  0  0
    1.3407   10.9795   -5.4107 H   0  0  0  0  0
    2.8845   12.7472   -4.6046 H   0  0  0  0  0
    4.0906   12.4448   -2.4771 H   0  0  0  0  0
    5.9341   12.1406   -0.5031 H   0  0  0  0  0
    5.7155   11.6089    1.1722 H   0  0  0  0  0
    6.0429   14.0753    1.0557 H   0  0  0  0  0
    4.7091   14.2233   -0.0898 H   0  0  0  0  0
    4.5216   13.3353    2.8272 H   0  0  0  0  0
    3.8966   14.8322    2.1353 H   0  0  0  0  0
    2.1177   13.0748    2.4709 H   0  0  0  0  0
    2.2558   13.6198    0.7982 H   0  0  0  0  0
    3.4155   11.0277    1.9610 H   0  0  0  0  0
    2.0540   11.1859    0.8424 H   0  0  0  0  0
    0.1087    8.2545   -2.0122 H   0  0  0  0  0
    0.7443    6.8877   -1.0969 H   0  0  0  0  0
    0.9590    6.9125   -2.8570 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
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 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
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 22 24  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
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 26 27  1  0  0  0
 26 47  1  0  0  0
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 27 28  1  0  0  0
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 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350853

>  <PubChem CID>
10341247

>  <Formula>
C23H27N5O2

>  <Molecular Weight>
405.502000

>  <IUPAC Name>
1-(1-methyl-2-oxo-5-piperidin-1-yl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)N4CCCCC4)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)N4CCCCC4)C

>  <InChI Std. ID>
InChI=1S/C23H27N5O2/c1-16-9-8-10-17(15-16)24-23(30)26-20-22(29)27(2)19-12-5-4-11-18(19)21(25-20)28-13-6-3-7-14-28/h4-5,8-12,15,20H,3,6-7,13-14H2,1-2H3,(H2,24,26,30)

>  <InChI Key>
BDZOCUCJHUMDAN-UHFFFAOYSA-N

