
 CHEMBL70883

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.9276    7.4354    2.0534 C   0  0  0  0  0
    4.6570    5.9656    1.7971 C   0  0  0  0  0
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    9.3470    3.3592    2.0428 N   0  0  0  0  0
    9.0400    2.5420    0.8834 C   0  0  0  0  0
    7.6909    3.0445    0.3024 C   0  0  0  0  0
    6.6398    2.4100    0.4524 O   0  0  0  0  0
    8.9521    1.2097    1.4135 N   0  0  0  0  0
    9.0932    0.0998    0.6321 C   0  0  0  0  0
    9.2873    0.1553   -0.5779 O   0  0  0  0  0
    9.0111   -1.1494    1.3553 C   0  0  0  0  0
    9.0827   -1.4303    2.7104 C   0  0  0  0  0
    8.9902   -2.8389    2.8838 C   0  0  0  0  0
    9.0177   -3.6898    4.0057 C   0  0  0  0  0
    8.8949   -5.0709    3.8180 C   0  0  0  0  0
    8.7474   -5.6033    2.5387 C   0  0  0  0  0
    8.7250   -4.7771    1.4105 C   0  0  0  0  0
    8.8526   -3.3986    1.6161 C   0  0  0  0  0
    8.8817   -2.3605    0.7133 N   0  0  0  0  0
   10.0181    5.4250    3.0225 C   0  0  0  0  0
   10.4782    4.7997    4.1911 C   0  0  0  0  0
   10.7957    5.5567    5.3218 C   0  0  0  0  0
   10.6539    6.9437    5.2960 C   0  0  0  0  0
   10.1753    7.5715    4.1473 C   0  0  0  0  0
    9.8480    6.8134    3.0244 C   0  0  0  0  0
    9.3556    7.4555    1.9562 F   0  0  0  0  0
    4.1399    7.8707    2.6752 H   0  0  0  0  0
    4.9841    7.9942    1.1145 H   0  0  0  0  0
    5.8889    7.5633    2.5617 H   0  0  0  0  0
    3.6694    5.8182    1.3437 H   0  0  0  0  0
    4.6531    5.4182    2.7458 H   0  0  0  0  0
    6.6833    5.1126   -2.0755 H   0  0  0  0  0
    5.9712    3.6669   -1.4174 H   0  0  0  0  0
    8.4082    5.8775   -2.5217 H   0  0  0  0  0
   10.4341    7.1423   -2.8186 H   0  0  0  0  0
   12.2393    7.0781   -1.1214 H   0  0  0  0  0
   11.9018    5.8297    0.9717 H   0  0  0  0  0
    9.8208    2.5496    0.1140 H   0  0  0  0  0
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    9.1330   -3.2811    5.0044 H   0  0  0  0  0
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   10.9066    7.5330    6.1744 H   0  0  0  0  0
   10.0487    8.6495    4.1186 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
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  2 41  1  0  0  0
  2 42  1  0  0  0
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  4  5  2  0  0  0
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  6 44  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL70883

>  <PubChem CID>
14208237

>  <Formula>
C28H23FN4O4

>  <Molecular Weight>
498.514000

>  <IUPAC Name>
ethyl 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5F

>  <Isomeric SMILES>
CCOC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C28H23FN4O4/c1-2-37-24(34)16-33-23-14-8-5-11-19(23)25(18-10-4-6-12-20(18)29)31-26(28(33)36)32-27(35)22-15-17-9-3-7-13-21(17)30-22/h3-15,26,30H,2,16H2,1H3,(H,32,35)

>  <InChI Key>
ATZKJWWUDVCPPQ-UHFFFAOYSA-N

