
 CHEMBL217424

141144  0  0  0  0  0  0  0  0999 V2000
   -1.2018    1.3132   11.7466 C   0  0  0  0  0
   -1.0012    1.9428   10.3764 C   0  0  0  0  0
   -0.3276    0.9670    9.4128 C   0  0  0  0  0
   -0.1644    1.5657    8.0073 C   0  0  0  0  0
    0.8331    0.7497    7.1681 C   0  0  0  0  0
    0.2245   -0.0005    5.9685 C   0  0  0  0  0
    0.3786   -1.2239    5.8896 O   0  0  0  0  0
   -0.4406    0.6385    4.9732 N   0  0  0  0  0
   -0.6860    2.0575    4.7784 C   0  0  0  0  0
   -1.0094    2.3472    3.3112 C   0  0  0  0  0
   -1.0393    1.4509    2.4649 O   0  0  0  0  0
   -1.2327    3.6323    2.9040 N   0  0  0  0  0
   -1.7869    4.7582    3.6713 C   0  0  0  0  0
   -3.1858    4.4745    4.2626 C   0  0  0  0  0
   -4.2882    4.9501    3.3605 C   0  0  0  0  0
   -4.9986    6.1273    3.5041 C   0  0  0  0  0
   -5.8971    6.2156    2.4755 N   0  0  0  0  0
   -5.7862    5.1206    1.6521 C   0  0  0  0  0
   -6.4877    4.8016    0.4830 C   0  0  0  0  0
   -6.1645    3.6045   -0.1605 C   0  0  0  0  0
   -5.1845    2.7589    0.3517 C   0  0  0  0  0
   -4.4959    3.0909    1.5246 C   0  0  0  0  0
   -4.7936    4.2991    2.1884 C   0  0  0  0  0
   -0.8391    5.2769    4.7656 C   0  0  0  0  0
   -0.7395    4.7071    5.8594 O   0  0  0  0  0
   -0.0445    6.3654    4.5740 N   0  0  0  0  0
    0.3114    7.1162    3.3612 C   0  0  0  0  0
    1.1823    6.2629    2.4242 C   0  0  0  0  0
    2.0428    7.1341    1.5001 C   0  0  0  0  0
    2.9694    6.2856    0.6300 C   0  0  0  0  0
    3.8495    7.1565   -0.2533 C   0  0  0  0  0
   -0.9011    7.7595    2.6516 C   0  0  0  0  0
   -1.2082    7.4569    1.4957 O   0  0  0  0  0
   -1.7020    8.6686    3.2772 N   0  0  0  0  0
   -1.4509    9.6198    4.3741 C   0  0  0  0  0
   -1.1927    8.9257    5.7223 C   0  0  0  0  0
   -1.6105    9.7523    6.9381 C   0  0  0  0  0
   -1.2850    9.0164    8.2405 C   0  0  0  0  0
   -1.8533    9.6986    9.3578 O   0  0  0  0  0
   -3.1829    9.4963    9.6099 C   0  0  0  0  0
   -3.8238   10.5489   10.2677 C   0  0  0  0  0
   -5.1801   10.4664   10.5875 C   0  0  0  0  0
   -5.9013    9.3201   10.2633 C   0  0  0  0  0
   -5.2635    8.2580    9.6253 C   0  0  0  0  0
   -3.9058    8.3430    9.3015 C   0  0  0  0  0
   -0.3570   10.6223    3.9814 C   0  0  0  0  0
   -0.5600   11.9524    4.6476 C   0  0  0  0  0
   -1.6150   12.5507    4.7636 O   0  0  0  0  0
    0.5871   12.4769    5.1144 O   0  0  0  0  0
    1.9642    1.5793    6.7561 N   0  0  0  0  0
    3.2986    1.3249    6.7095 C   0  0  0  0  0
    4.0170    2.2555    6.3232 O   0  0  0  0  0
    3.9269    0.0152    7.2205 C   0  0  0  0  0
    3.7887   -0.1025    8.7525 C   0  0  0  0  0
    4.6651   -1.1657    9.3769 C   0  0  0  0  0
    5.9443   -0.8425    9.8495 C   0  0  0  0  0
    6.7550   -1.8256   10.4189 C   0  0  0  0  0
    6.2889   -3.1402   10.5045 C   0  0  0  0  0
    5.0115   -3.4758   10.0521 C   0  0  0  0  0
    4.2051   -2.4878    9.4865 C   0  0  0  0  0
    7.3348   -4.3900   11.1998 S   0  0  0  0  0
    8.2113   -3.7636   12.1649 O   0  0  0  0  0
    6.5189   -5.5331   11.5458 O   0  0  0  0  0
    8.2371   -4.8731    9.9530 O   0  0  0  0  0
    3.4361   -1.1638    6.5065 N   0  0  0  0  0
    4.2353   -2.1512    6.0019 C   0  0  0  0  0
    3.7811   -3.2487    5.7105 O   0  0  0  0  0
    5.5278   -1.7728    5.8872 O   0  0  0  0  0
    6.5782   -2.7057    5.5264 C   0  0  0  0  0
    6.2600   -3.5515    4.2885 C   0  0  0  0  0
    7.7938   -1.8212    5.2094 C   0  0  0  0  0
    6.9021   -3.5843    6.7360 C   0  0  0  0  0
   -1.6221    2.0448   12.4435 H   0  0  0  0  0
   -0.2522    0.9578   12.1604 H   0  0  0  0  0
   -1.8895    0.4636   11.6885 H   0  0  0  0  0
   -0.3770    2.8380   10.4852 H   0  0  0  0  0
   -1.9686    2.2662    9.9770 H   0  0  0  0  0
   -0.9140    0.0425    9.3419 H   0  0  0  0  0
    0.6522    0.6972    9.8244 H   0  0  0  0  0
    0.1825    2.6025    8.1048 H   0  0  0  0  0
   -1.1532    1.6026    7.5399 H   0  0  0  0  0
    1.2287   -0.0496    7.7941 H   0  0  0  0  0
   -0.7362    0.0289    4.2130 H   0  0  0  0  0
    0.2092    2.6109    5.0520 H   0  0  0  0  0
   -1.5350    2.3282    5.4072 H   0  0  0  0  0
   -1.4498    3.6587    1.9117 H   0  0  0  0  0
   -1.8952    5.5465    2.9296 H   0  0  0  0  0
   -3.3025    4.9851    5.2278 H   0  0  0  0  0
   -3.3324    3.4073    4.4628 H   0  0  0  0  0
   -4.9416    6.9098    4.2492 H   0  0  0  0  0
   -6.5494    6.9739    2.3309 H   0  0  0  0  0
   -7.2544    5.4570    0.0829 H   0  0  0  0  0
   -6.6878    3.3290   -1.0734 H   0  0  0  0  0
   -4.9492    1.8298   -0.1622 H   0  0  0  0  0
   -3.7412    2.4114    1.9094 H   0  0  0  0  0
    0.5806    6.4947    5.3610 H   0  0  0  0  0
    0.9287    7.9451    3.7257 H   0  0  0  0  0
    0.5642    5.5864    1.8231 H   0  0  0  0  0
    1.8489    5.6288    3.0234 H   0  0  0  0  0
    2.6463    7.8220    2.1052 H   0  0  0  0  0
    1.4020    7.7495    0.8583 H   0  0  0  0  0
    2.3769    5.6125   -0.0002 H   0  0  0  0  0
    3.6077    5.6600    1.2647 H   0  0  0  0  0
    3.2439    7.7725   -0.9256 H   0  0  0  0  0
    4.5095    6.5331   -0.8645 H   0  0  0  0  0
    4.4752    7.8215    0.3509 H   0  0  0  0  0
   -2.4479    8.9461    2.6452 H   0  0  0  0  0
   -2.4100   10.1473    4.4595 H   0  0  0  0  0
   -0.1329    8.6680    5.8195 H   0  0  0  0  0
   -1.7660    7.9911    5.7576 H   0  0  0  0  0
   -2.6822    9.9747    6.8810 H   0  0  0  0  0
   -1.1002   10.7206    6.9551 H   0  0  0  0  0
   -0.1981    9.0335    8.3873 H   0  0  0  0  0
   -1.5554    7.9569    8.2086 H   0  0  0  0  0
   -3.2635   11.4440   10.5256 H   0  0  0  0  0
   -5.6700   11.2948   11.0918 H   0  0  0  0  0
   -6.9560    9.2500   10.5158 H   0  0  0  0  0
   -5.8210    7.3550    9.3881 H   0  0  0  0  0
   -3.4450    7.4812    8.8331 H   0  0  0  0  0
   -0.3637   10.8128    2.9011 H   0  0  0  0  0
    0.6347   10.2291    4.2305 H   0  0  0  0  0
    0.3258   13.3413    5.4994 H   0  0  0  0  0
    1.7555    2.4942    6.3761 H   0  0  0  0  0
    4.9970    0.1244    7.0042 H   0  0  0  0  0
    2.7597   -0.3179    9.0522 H   0  0  0  0  0
    4.0208    0.8648    9.2182 H   0  0  0  0  0
    6.3177    0.1772    9.7772 H   0  0  0  0  0
    7.7469   -1.5636   10.7816 H   0  0  0  0  0
    4.6405   -4.4959   10.1202 H   0  0  0  0  0
    3.2167   -2.7610    9.1193 H   0  0  0  0  0
    8.0529   -5.8257    9.8099 H   0  0  0  0  0
    2.4527   -1.4174    6.5166 H   0  0  0  0  0
    5.5284   -4.3358    4.5058 H   0  0  0  0  0
    7.1573   -4.0579    3.9148 H   0  0  0  0  0
    5.8466   -2.9337    3.4845 H   0  0  0  0  0
    8.0216   -1.1514    6.0467 H   0  0  0  0  0
    7.5885   -1.1774    4.3457 H   0  0  0  0  0
    8.6855   -2.4179    4.9902 H   0  0  0  0  0
    7.1805   -2.9643    7.5941 H   0  0  0  0  0
    7.7297   -4.2701    6.5283 H   0  0  0  0  0
    6.0337   -4.1757    7.0431 H   0  0  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  2 77  1  0  0  0
  3  4  1  0  0  0
  3 78  1  0  0  0
  3 79  1  0  0  0
  4  5  1  0  0  0
  4 80  1  0  0  0
  4 81  1  0  0  0
  5 50  1  0  0  0
  5  6  1  0  0  0
  5 82  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 83  1  0  0  0
  9 10  1  0  0  0
  9 84  1  0  0  0
  9 85  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 87  1  0  0  0
 14 15  1  0  0  0
 14 88  1  0  0  0
 14 89  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 90  1  0  0  0
 17 18  1  0  0  0
 17 91  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 92  1  0  0  0
 20 21  2  0  0  0
 20 93  1  0  0  0
 21 22  1  0  0  0
 21 94  1  0  0  0
 22 23  2  0  0  0
 22 95  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 96  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 97  1  0  0  0
 28 29  1  0  0  0
 28 98  1  0  0  0
 28 99  1  0  0  0
 29 30  1  0  0  0
 29100  1  0  0  0
 29101  1  0  0  0
 30 31  1  0  0  0
 30102  1  0  0  0
 30103  1  0  0  0
 31104  1  0  0  0
 31105  1  0  0  0
 31106  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34107  1  0  0  0
 35 46  1  0  0  0
 35 36  1  0  0  0
 35108  1  0  0  0
 36 37  1  0  0  0
 36109  1  0  0  0
 36110  1  0  0  0
 37 38  1  0  0  0
 37111  1  0  0  0
 37112  1  0  0  0
 38 39  1  0  0  0
 38113  1  0  0  0
 38114  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41115  1  0  0  0
 42 43  2  0  0  0
 42116  1  0  0  0
 43 44  1  0  0  0
 43117  1  0  0  0
 44 45  2  0  0  0
 44118  1  0  0  0
 45119  1  0  0  0
 46 47  1  0  0  0
 46120  1  0  0  0
 46121  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49122  1  0  0  0
 50 51  1  0  0  0
 50123  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 65  1  0  0  0
 53 54  1  0  0  0
 53124  1  0  0  0
 54 55  1  0  0  0
 54125  1  0  0  0
 54126  1  0  0  0
 55 56  2  0  0  0
 55 60  1  0  0  0
 56 57  1  0  0  0
 56127  1  0  0  0
 57 58  2  0  0  0
 57128  1  0  0  0
 58 59  1  0  0  0
 58 61  1  0  0  0
 59 60  2  0  0  0
 59129  1  0  0  0
 60130  1  0  0  0
 61 64  1  0  0  0
 61 63  2  0  0  0
 61 62  2  0  0  0
 64131  1  0  0  0
 65 66  1  0  0  0
 65132  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 69 72  1  0  0  0
 69 71  1  0  0  0
 69 70  1  0  0  0
 70133  1  0  0  0
 70134  1  0  0  0
 70135  1  0  0  0
 71136  1  0  0  0
 71137  1  0  0  0
 71138  1  0  0  0
 72139  1  0  0  0
 72140  1  0  0  0
 72141  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217424

>  <PubChem CID>
44333352

>  <Formula>
C51H69N7O13S

>  <Molecular Weight>
1020.209000

>  <IUPAC Name>
3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-6-phenoxyhexanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)NC(CCCOC3=CC=CC=C3)CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)S(=O)(=O)O)NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C51H69N7O13S/c1-6-8-20-40(56-48(64)42(58-50(66)71-51(3,4)5)28-33-23-25-37(26-24-33)72(67,68)69)46(62)53-32-44(59)55-43(29-34-31-52-39-22-14-13-19-38(34)39)49(65)57-41(21-9-7-2)47(63)54-35(30-45(60)61)16-15-27-70-36-17-11-10-12-18-36/h10-14,17-19,22-26,31,35,40-43,52H,6-9,15-16,20-21,27-30,32H2,1-5H3,(H,53,62)(H,54,63)(H,55,59)(H,56,64)(H,57,65)(H,58,66)(H,60,61)(H,67,68,69)/t35?,40-,41-,42-,43-/m0/s1

>  <InChI Key>
CWCIEGCNXSWALH-MDIKMFQHSA-N

