
 CHEMBL192729

 71 73  0  0  0  0  0  0  0  0999 V2000
    3.6634    1.0649    4.8365 C   0  0  0  0  0
    4.3675    0.3258    5.7858 C   0  0  0  0  0
    4.8877   -0.9268    5.4553 C   0  0  0  0  0
    4.7051   -1.4533    4.1703 C   0  0  0  0  0
    3.9800   -0.7058    3.2288 C   0  0  0  0  0
    3.4692    0.5492    3.5580 C   0  0  0  0  0
    5.2725   -2.8019    3.8029 C   0  0  0  0  0
    6.2362   -2.6378    2.7577 O   0  0  0  0  0
    5.8105   -2.9740    1.5178 C   0  0  0  0  0
    4.7196   -3.4433    1.2331 O   0  0  0  0  0
    6.7948   -2.6948    0.6204 N   0  0  0  0  0
    6.6823   -3.0456   -0.7697 C   0  0  0  0  0
    6.9459   -4.5317   -1.0096 C   0  0  0  0  0
    8.3836   -4.9138   -0.6396 C   0  0  0  0  0
    8.7460   -6.3655   -0.9925 C   0  0  0  0  0
    8.5010   -6.7337   -2.4720 C   0  0  0  0  0
    8.1475   -7.8580   -2.8192 O   0  0  0  0  0
    8.8399   -5.7520   -3.3798 N   0  0  0  0  0
    8.6891   -5.9436   -4.8065 C   0  0  0  0  0
    8.9093   -4.6251   -5.5377 C   0  0  0  0  0
    8.8256   -4.7845   -7.0534 C   0  0  0  0  0
    9.1141   -3.4551   -7.7511 C   0  0  0  0  0
    9.0740   -3.5961   -9.2662 C   0  0  0  0  0
    9.3676   -2.2763   -9.9178 C   0  0  0  0  0
    8.5553   -1.4064  -10.1824 O   0  0  0  0  0
   10.6793   -2.0922  -10.1545 O   0  0  0  0  0
   10.1511   -6.6327   -0.7053 N   0  0  0  0  0
   10.6136   -6.8365    0.5772 C   0  0  0  0  0
    9.9000   -6.6970    1.5658 O   0  0  0  0  0
   12.0001   -7.2438    0.6432 C   0  0  0  0  0
   12.7497   -7.7358    1.6950 C   0  0  0  0  0
   14.0493   -7.9954    1.1901 C   0  0  0  0  0
   15.2460   -8.5150    1.7135 C   0  0  0  0  0
   16.3626   -8.6122    0.8706 C   0  0  0  0  0
   16.2977   -8.1958   -0.4621 C   0  0  0  0  0
   15.1145   -7.6812   -1.0023 C   0  0  0  0  0
   14.0198   -7.6092   -0.1441 C   0  0  0  0  0
   12.7786   -7.1636   -0.4830 O   0  0  0  0  0
    3.2641    2.0419    5.0940 H   0  0  0  0  0
    4.5141    0.7268    6.7853 H   0  0  0  0  0
    5.4387   -1.4864    6.2074 H   0  0  0  0  0
    3.8105   -1.0967    2.2276 H   0  0  0  0  0
    2.9197    1.1212    2.8148 H   0  0  0  0  0
    4.4670   -3.5020    3.5517 H   0  0  0  0  0
    5.8074   -3.2381    4.6537 H   0  0  0  0  0
    7.6717   -2.3744    1.0133 H   0  0  0  0  0
    7.3943   -2.4279   -1.3276 H   0  0  0  0  0
    5.6735   -2.7929   -1.1147 H   0  0  0  0  0
    6.7472   -4.7378   -2.0660 H   0  0  0  0  0
    6.2464   -5.1446   -0.4288 H   0  0  0  0  0
    8.5229   -4.7671    0.4389 H   0  0  0  0  0
    9.0845   -4.2187   -1.1189 H   0  0  0  0  0
    8.1327   -7.0406   -0.3824 H   0  0  0  0  0
    9.3771   -4.9585   -3.0580 H   0  0  0  0  0
    7.6843   -6.3377   -5.0010 H   0  0  0  0  0
    9.4165   -6.6993   -5.1212 H   0  0  0  0  0
    9.8925   -4.2202   -5.2660 H   0  0  0  0  0
    8.1670   -3.8902   -5.2001 H   0  0  0  0  0
    7.8282   -5.1435   -7.3341 H   0  0  0  0  0
    9.5491   -5.5392   -7.3844 H   0  0  0  0  0
   10.0994   -3.0823   -7.4433 H   0  0  0  0  0
    8.3835   -2.7017   -7.4303 H   0  0  0  0  0
    8.0889   -3.9336   -9.6076 H   0  0  0  0  0
    9.7998   -4.3390   -9.6166 H   0  0  0  0  0
   10.7266   -1.1979  -10.5533 H   0  0  0  0  0
   10.7686   -6.9210   -1.4580 H   0  0  0  0  0
   12.3848   -7.9028    2.6993 H   0  0  0  0  0
   15.3077   -8.8405    2.7479 H   0  0  0  0  0
   17.2934   -9.0177    1.2620 H   0  0  0  0  0
   17.1811   -8.2771   -1.0921 H   0  0  0  0  0
   15.0471   -7.3584   -2.0340 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 38  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL192729

>  <PubChem CID>
11249458

>  <Formula>
C28H33N3O7

>  <Molecular Weight>
523.586000

>  <IUPAC Name>
6-[[(2S)-2-(1-benzofuran-2-carbonylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]hexanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)COC(=O)NCCCC(C(=O)NCCCCCC(=O)O)NC(=O)C2=CC3=CC=CC=C3O2

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC(=O)NCCC[C@@H](C(=O)NCCCCCC(=O)O)NC(=O)C2=CC3=CC=CC=C3O2

>  <InChI Std. ID>
InChI=1S/C28H33N3O7/c32-25(33)15-5-2-8-16-29-26(34)22(31-27(35)24-18-21-12-6-7-14-23(21)38-24)13-9-17-30-28(36)37-19-20-10-3-1-4-11-20/h1,3-4,6-7,10-12,14,18,22H,2,5,8-9,13,15-17,19H2,(H,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-/m0/s1

>  <InChI Key>
MFTMRQDQKJTSPG-QFIPXVFZSA-N

