
 CHEMBL389711

 79 83  0  0  0  0  0  0  0  0999 V2000
    0.8849    0.8914   -0.1923 C   0  0  0  0  0
    1.6407    2.2313   -0.1287 C   0  0  0  0  0
    1.0926    3.1696   -1.2108 C   0  0  0  0  0
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    5.5033    2.5786    0.1030 N   0  0  0  0  0
    5.8585    1.8987    1.3172 C   0  0  0  0  0
    5.1905    2.2018    2.5218 C   0  0  0  0  0
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    0.9521    0.4402   -1.1890 H   0  0  0  0  0
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    1.6098    4.1354   -1.2059 H   0  0  0  0  0
    0.0237    3.3633   -1.0621 H   0  0  0  0  0
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    4.0685    3.8022   -0.8983 H   0  0  0  0  0
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    6.9146    0.2839    4.7410 H   0  0  0  0  0
    8.0920   -0.3287    2.6739 H   0  0  0  0  0
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    9.6277    2.5633   -1.6915 H   0  0  0  0  0
    7.1012    5.0892   -1.6880 H   0  0  0  0  0
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    7.6680   11.7506   -0.0923 H   0  0  0  0  0
   10.2990   12.0523   -0.6698 H   0  0  0  0  0
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   12.9242   10.0637   -4.4765 H   0  0  0  0  0
    7.5503   -1.6114    1.0307 H   0  0  0  0  0
    9.7376   -1.2707   -0.0585 H   0  0  0  0  0
    8.9703   -1.1587   -1.6369 H   0  0  0  0  0
    9.8336   -3.4221   -1.3270 H   0  0  0  0  0
    8.9822   -3.5935    0.2056 H   0  0  0  0  0
    7.7251   -3.3277   -2.5684 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL389711

>  <PubChem CID>
16732164

>  <Formula>
C32H37N5O5

>  <Molecular Weight>
571.678000

>  <IUPAC Name>
2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC4=C(C=C3)C=CN4CC(=O)O)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC4=C(C=C3)C=CN4CC(=O)O)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C32H37N5O5/c1-32(2,3)27(38)18-36-25-12-8-7-11-24(25)30(22-9-5-4-6-10-22)34-37(31(36)42)19-28(39)33-23-14-13-21-15-16-35(20-29(40)41)26(21)17-23/h7-8,11-17,22H,4-6,9-10,18-20H2,1-3H3,(H,33,39)(H,40,41)

>  <InChI Key>
NMRHHKUTBQFJAA-UHFFFAOYSA-N

