
 CHEMBL389639

 76 79  0  0  0  0  0  0  0  0999 V2000
    1.1400    2.9423    0.3471 C   0  0  0  0  0
    1.5879    1.4746    0.2805 C   0  0  0  0  0
    1.5993    0.8733    1.6914 C   0  0  0  0  0
    0.5823    0.7135   -0.5997 C   0  0  0  0  0
    3.0084    1.2920   -0.3001 C   0  0  0  0  0
    3.3551    0.2040   -0.7712 O   0  0  0  0  0
    3.9673    2.4829   -0.2309 C   0  0  0  0  0
    5.3733    2.0861   -0.3481 N   0  0  0  0  0
    6.0695    1.5545    0.7933 C   0  0  0  0  0
    5.6384    1.8548    2.1015 C   0  0  0  0  0
    6.3560    1.4462    3.2336 C   0  0  0  0  0
    7.5290    0.7226    3.0919 C   0  0  0  0  0
    7.9537    0.3671    1.8180 C   0  0  0  0  0
    7.2101    0.7443    0.6827 C   0  0  0  0  0
    7.6175    0.1660   -0.6181 C   0  0  0  0  0
    7.7383    0.8481   -1.7123 N   0  0  0  0  0
    7.3576    2.1725   -1.6745 N   0  0  0  0  0
    5.9844    2.4189   -1.5685 C   0  0  0  0  0
    5.3677    3.0148   -2.4586 O   0  0  0  0  0
    8.0996    3.0141   -2.6173 C   0  0  0  0  0
    9.1124    3.7681   -1.7635 C   0  0  0  0  0
    8.7527    4.6793   -1.0064 O   0  0  0  0  0
   10.4058    3.3308   -1.6498 N   0  0  0  0  0
   11.1252    2.4081   -2.4196 C   0  0  0  0  0
   12.0769    1.6187   -1.7654 C   0  0  0  0  0
   12.8152    0.6660   -2.4749 C   0  0  0  0  0
   12.6438    0.5487   -3.8559 C   0  0  0  0  0
   11.7378    1.3742   -4.5204 C   0  0  0  0  0
   10.9835    2.3044   -3.8039 C   0  0  0  0  0
   13.9756   -0.3815   -1.6183 S   0  0  0  0  0
   12.9791   -1.9038   -1.5530 C   0  0  0  0  0
   13.7143   -3.0390   -0.8837 C   0  0  0  0  0
   14.8341   -3.0554   -0.4072 O   0  0  0  0  0
   12.9543   -4.1586   -0.8359 O   0  0  0  0  0
    7.8717   -1.3486   -0.6753 C   0  0  0  0  0
    9.0396   -1.7069   -1.6011 C   0  0  0  0  0
    9.2592   -3.2176   -1.6493 C   0  0  0  0  0
    7.9865   -3.9527   -2.0643 C   0  0  0  0  0
    6.7963   -3.5754   -1.1852 C   0  0  0  0  0
    6.5908   -2.0630   -1.1232 C   0  0  0  0  0
    1.2220    3.4281   -0.6316 H   0  0  0  0  0
    1.7372    3.5226    1.0582 H   0  0  0  0  0
    0.0968    3.0229    0.6739 H   0  0  0  0  0
    2.3199    1.3901    2.3351 H   0  0  0  0  0
    1.8874   -0.1842    1.6688 H   0  0  0  0  0
    0.6135    0.9432    2.1635 H   0  0  0  0  0
    0.5755    1.1125   -1.6207 H   0  0  0  0  0
   -0.4352    0.7956   -0.2001 H   0  0  0  0  0
    0.8243   -0.3529   -0.6665 H   0  0  0  0  0
    3.8210    3.0499    0.6865 H   0  0  0  0  0
    3.6721    3.1588   -1.0399 H   0  0  0  0  0
    4.7639    2.4631    2.2998 H   0  0  0  0  0
    6.0049    1.7224    4.2255 H   0  0  0  0  0
    8.1027    0.4274    3.9666 H   0  0  0  0  0
    8.8704   -0.2093    1.7178 H   0  0  0  0  0
    7.4656    3.7624   -3.1036 H   0  0  0  0  0
    8.5214    2.3851   -3.3963 H   0  0  0  0  0
   10.8402    3.6701   -0.7993 H   0  0  0  0  0
   12.2151    1.7131   -0.6910 H   0  0  0  0  0
   13.2258   -0.1698   -4.4280 H   0  0  0  0  0
   11.6281    1.3037   -5.5999 H   0  0  0  0  0
   10.3320    2.9744   -4.3580 H   0  0  0  0  0
   12.7133   -2.2140   -2.5678 H   0  0  0  0  0
   12.0784   -1.7027   -0.9695 H   0  0  0  0  0
   13.5329   -4.8114   -0.3862 H   0  0  0  0  0
    8.1195   -1.7197    0.3250 H   0  0  0  0  0
    9.9478   -1.2058   -1.2528 H   0  0  0  0  0
    8.8549   -1.3422   -2.6194 H   0  0  0  0  0
   10.0664   -3.4528   -2.3521 H   0  0  0  0  0
    9.5821   -3.5730   -0.6628 H   0  0  0  0  0
    7.7545   -3.7137   -3.1094 H   0  0  0  0  0
    8.1525   -5.0348   -2.0139 H   0  0  0  0  0
    5.8883   -4.0550   -1.5671 H   0  0  0  0  0
    6.9579   -3.9613   -0.1709 H   0  0  0  0  0
    6.2775   -1.6940   -2.1081 H   0  0  0  0  0
    5.7712   -1.8351   -0.4310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
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  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 20  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
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 23 58  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 34 65  1  0  0  0
 35 40  1  0  0  0
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 35 66  1  0  0  0
 36 37  1  0  0  0
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 36 68  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
 38 39  1  0  0  0
 38 71  1  0  0  0
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 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389639

>  <PubChem CID>
16732911

>  <Formula>
C30H36N4O5S

>  <Molecular Weight>
564.701000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC(=CC=C3)SCC(=O)O)C4CCCCC4

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC(=CC=C3)SCC(=O)O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H36N4O5S/c1-30(2,3)25(35)17-33-24-15-8-7-14-23(24)28(20-10-5-4-6-11-20)32-34(29(33)39)18-26(36)31-21-12-9-13-22(16-21)40-19-27(37)38/h7-9,12-16,20H,4-6,10-11,17-19H2,1-3H3,(H,31,36)(H,37,38)

>  <InChI Key>
HUOIRVSSWJKCQP-UHFFFAOYSA-N

