
 CHEMBL40668

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.4406    8.4544   -0.2354 C   0  0  0  0  0
    3.3173    7.0448    0.3125 C   0  0  0  0  0
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   10.4945    5.5817    0.1200 C   0  0  0  0  0
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    8.6028    3.0390    1.6907 N   0  0  0  0  0
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    8.5925    0.1461   -1.2600 O   0  0  0  0  0
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    7.6036   -2.4025   -0.5465 C   0  0  0  0  0
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    9.5431    4.3269    4.0199 C   0  0  0  0  0
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    9.2533    7.0984    4.1264 C   0  0  0  0  0
    9.0631    6.4185    2.9244 C   0  0  0  0  0
    8.7134    7.1422    1.8525 F   0  0  0  0  0
    2.9207    9.1661    0.4128 H   0  0  0  0  0
    3.0117    8.5157   -1.2407 H   0  0  0  0  0
    4.4887    8.7587   -0.3160 H   0  0  0  0  0
    2.2607    6.7626    0.3644 H   0  0  0  0  0
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    7.8650    5.8882   -2.6942 H   0  0  0  0  0
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    7.5416   -2.1523   -1.6040 H   0  0  0  0  0
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    9.1253    8.1763    4.1533 H   0  0  0  0  0
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  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
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  7  8  1  0  0  0
  7 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL40668

>  <PubChem CID>
14208242

>  <Formula>
C26H21ClFN3O4

>  <Molecular Weight>
493.919000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F

>  <Isomeric SMILES>
CCOC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C26H21ClFN3O4/c1-2-35-22(32)15-31-21-10-6-4-8-19(21)23(18-7-3-5-9-20(18)28)29-24(26(31)34)30-25(33)16-11-13-17(27)14-12-16/h3-14,24H,2,15H2,1H3,(H,30,33)

>  <InChI Key>
BMWKQHPGKPJLPG-UHFFFAOYSA-N

