
 CHEMBL34335

 60 62  0  0  0  0  0  0  0  0999 V2000
   10.7584    7.2067    2.2574 C   0  0  0  0  0
   10.3271    8.3911    1.4396 C   0  0  0  0  0
    9.0926    8.3754    0.7720 C   0  0  0  0  0
    8.6733    9.4514   -0.0219 C   0  0  0  0  0
    9.5275   10.5539   -0.1470 C   0  0  0  0  0
   10.7644   10.5752    0.5028 C   0  0  0  0  0
   11.1665    9.4948    1.2914 C   0  0  0  0  0
    7.4379    9.4861   -0.7136 N   0  0  0  0  0
    6.4530    8.5254   -0.6655 C   0  0  0  0  0
    6.4789    7.4986    0.0019 O   0  0  0  0  0
    5.3595    8.8280   -1.4542 N   0  0  0  0  0
    4.1813    7.9540   -1.3776 C   0  0  0  0  0
    3.4175    8.1343   -0.0590 C   0  0  0  0  0
    2.4376    9.3027   -0.0021 C   0  0  0  0  0
    2.7814   10.4972   -0.8514 C   0  0  0  0  0
    2.9751   11.7471   -0.2401 C   0  0  0  0  0
    3.1299   12.9015   -1.0082 C   0  0  0  0  0
    3.0846   12.8246   -2.3954 C   0  0  0  0  0
    2.8993   11.5896   -3.0154 C   0  0  0  0  0
    2.7662   10.4181   -2.2559 C   0  0  0  0  0
    2.5904    9.1798   -2.9260 N   0  0  0  0  0
    3.2001    7.9838   -2.5636 C   0  0  0  0  0
    2.8974    6.9262   -3.1314 O   0  0  0  0  0
    1.5017    9.0952   -3.9065 C   0  0  0  0  0
    1.9341    9.1133   -5.3645 C   0  0  0  0  0
    2.9636    9.6167   -5.7912 O   0  0  0  0  0
    0.9070    8.6276   -6.1201 O   0  0  0  0  0
    0.8963    8.7728   -7.5620 C   0  0  0  0  0
   -0.4286    8.1347   -8.0080 C   0  0  0  0  0
    0.8786   10.2561   -7.9455 C   0  0  0  0  0
    2.0528    8.0185   -8.2224 C   0  0  0  0  0
    9.9042    6.5766    2.5261 H   0  0  0  0  0
   11.2255    7.5335    3.1907 H   0  0  0  0  0
   11.4709    6.6000    1.6911 H   0  0  0  0  0
    8.4740    7.4908    0.8877 H   0  0  0  0  0
    9.2443   11.4105   -0.7530 H   0  0  0  0  0
   11.4223   11.4343    0.3940 H   0  0  0  0  0
   12.1344    9.5191    1.7848 H   0  0  0  0  0
    7.2550   10.3013   -1.2807 H   0  0  0  0  0
    5.2750    9.7342   -1.8902 H   0  0  0  0  0
    4.5848    6.9303   -1.3750 H   0  0  0  0  0
    4.1206    8.2277    0.7777 H   0  0  0  0  0
    2.8441    7.2189    0.1433 H   0  0  0  0  0
    1.4384    8.9576   -0.3013 H   0  0  0  0  0
    2.3245    9.6027    1.0481 H   0  0  0  0  0
    2.9741   11.8344    0.8449 H   0  0  0  0  0
    3.2642   13.8649   -0.5211 H   0  0  0  0  0
    3.1946   13.7235   -2.9971 H   0  0  0  0  0
    2.8977   11.5553   -4.1023 H   0  0  0  0  0
    0.7924    9.9171   -3.7521 H   0  0  0  0  0
    0.9504    8.1624   -3.7259 H   0  0  0  0  0
   -0.4550    7.0694   -7.7500 H   0  0  0  0  0
   -0.5850    8.2320   -9.0873 H   0  0  0  0  0
   -1.2780    8.5972   -7.4911 H   0  0  0  0  0
    1.8314   10.7457   -7.7198 H   0  0  0  0  0
    0.1093   10.7934   -7.3782 H   0  0  0  0  0
    0.6826   10.3929   -9.0141 H   0  0  0  0  0
    3.0247    8.4480   -7.9632 H   0  0  0  0  0
    1.9653    8.0380   -9.3144 H   0  0  0  0  0
    2.0738    6.9735   -7.8944 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 20 21  1  0  0  0
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 28 31  1  0  0  0
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 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL34335

>  <PubChem CID>
44210424

>  <Formula>
C24H29N3O4

>  <Molecular Weight>
423.513000

>  <IUPAC Name>
tert-butyl 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C24H29N3O4/c1-16-8-7-10-18(14-16)25-23(30)26-19-13-12-17-9-5-6-11-20(17)27(22(19)29)15-21(28)31-24(2,3)4/h5-11,14,19H,12-13,15H2,1-4H3,(H2,25,26,30)

>  <InChI Key>
BEXFBMPJEUUUPA-UHFFFAOYSA-N

