
 CHEMBL2431727

121127  0  0  0  0  0  0  0  0999 V2000
   17.9860   -0.2859    8.6082 C   0  0  0  0  0
   17.7155    1.0278    7.8863 C   0  0  0  0  0
   16.3093    0.8793    7.3342 C   0  0  0  0  0
   16.2348   -0.5567    7.0563 N   0  0  0  0  0
   16.8265   -1.2004    8.2292 C   0  0  0  0  0
   14.8730   -1.0319    6.7935 C   0  0  0  0  0
   14.4021   -0.5028    5.4724 C   0  0  0  0  0
   14.7405   -0.9977    4.2267 C   0  0  0  0  0
   14.2416   -0.1539    3.2662 N   0  0  0  0  0
   13.3884    0.7557    3.8608 C   0  0  0  0  0
   13.5434    0.6179    5.2418 C   0  0  0  0  0
   12.9051    1.5518    6.0895 C   0  0  0  0  0
   12.1698    2.6249    5.5561 C   0  0  0  0  0
   11.9614    2.6706    4.1824 C   0  0  0  0  0
   12.5311    1.7215    3.3222 C   0  0  0  0  0
   11.7703    3.6120    6.4828 N   0  0  0  0  0
   11.3641    4.9013    6.3401 C   0  0  0  0  0
   11.4683    5.6626    7.3003 O   0  0  0  0  0
   10.8916    5.3068    5.1392 N   0  0  0  0  0
   10.6654    6.7193    4.8875 C   0  0  0  0  0
   10.0008    6.8831    3.5247 C   0  0  0  0  0
    9.2307    6.0209    3.0865 O   0  0  0  0  0
   10.2115    7.9881    2.7575 N   0  0  0  0  0
   11.0617    9.1672    2.9735 C   0  0  0  0  0
   10.6431    9.9575    4.2257 C   0  0  0  0  0
   11.2286   11.3758    4.2385 C   0  0  0  0  0
   10.8676   12.1143    5.5301 C   0  0  0  0  0
   11.4743   13.5163    5.5530 C   0  0  0  0  0
   11.1204   14.2019    6.7901 N   0  0  0  0  0
   12.5489    8.7627    2.9843 C   0  0  0  0  0
   13.2350    8.8679    4.0028 O   0  0  0  0  0
   13.1764    8.2221    1.9049 N   0  0  0  0  0
   12.9699    8.3664    0.4547 C   0  0  0  0  0
   11.5656    8.0463   -0.0748 C   0  0  0  0  0
   11.5229    7.8788   -1.5790 C   0  0  0  0  0
   11.7679    6.6296   -2.1635 C   0  0  0  0  0
   11.7328    6.4807   -3.5512 C   0  0  0  0  0
   11.4552    7.5764   -4.3664 C   0  0  0  0  0
   11.2117    8.8234   -3.7955 C   0  0  0  0  0
   11.2457    8.9751   -2.4087 C   0  0  0  0  0
   13.4133    9.7784    0.0652 C   0  0  0  0  0
   12.6544   10.7429    0.2227 O   0  0  0  0  0
   14.6774   10.0469   -0.3474 N   0  0  0  0  0
   15.9006    9.2597   -0.5109 C   0  0  0  0  0
   16.6020    8.9354    0.8073 C   0  0  0  0  0
   16.4770    7.7346    1.5169 C   0  0  0  0  0
   17.1329    7.5380    2.7386 C   0  0  0  0  0
   17.9360    8.5375    3.2763 C   0  0  0  0  0
   18.0785    9.7406    2.5984 C   0  0  0  0  0
   17.4139    9.9384    1.3858 C   0  0  0  0  0
   15.9040    8.2829   -1.6865 C   0  0  0  0  0
   16.2219    8.7919   -2.9662 C   0  0  0  0  0
   16.2969    7.9659   -4.0912 C   0  0  0  0  0
   16.0380    6.6070   -3.9721 C   0  0  0  0  0
   15.6936    6.0825   -2.7324 C   0  0  0  0  0
   15.6234    6.9120   -1.6063 C   0  0  0  0  0
   14.6222   -0.1927    1.8501 C   0  0  0  0  0
   15.9059    0.5768    1.5846 C   0  0  0  0  0
   17.1713   -0.0299    1.7375 C   0  0  0  0  0
   18.3592    0.7036    1.5996 C   0  0  0  0  0
   18.3214    2.0561    1.2874 C   0  0  0  0  0
   17.0932    2.6674    1.0786 C   0  0  0  0  0
   15.9021    1.9378    1.2107 C   0  0  0  0  0
   14.4648    2.8014    0.7917 Cl  0  0  0  0  0
   17.3673   -1.7259    2.0227 Cl  0  0  0  0  0
   18.9472   -0.7019    8.2866 H   0  0  0  0  0
   18.0276   -0.1392    9.6927 H   0  0  0  0  0
   18.4345    1.1547    7.0676 H   0  0  0  0  0
   17.8076    1.8918    8.5514 H   0  0  0  0  0
   15.5755    1.1856    8.0909 H   0  0  0  0  0
   16.1766    1.4959    6.4402 H   0  0  0  0  0
   16.1168   -1.2554    9.0646 H   0  0  0  0  0
   17.1743   -2.2139    8.0046 H   0  0  0  0  0
   14.1814   -0.7532    7.5981 H   0  0  0  0  0
   14.8709   -2.1287    6.7401 H   0  0  0  0  0
   15.3705   -1.8384    3.9728 H   0  0  0  0  0
   13.0611    1.4692    7.1608 H   0  0  0  0  0
   11.3793    3.4473    3.7050 H   0  0  0  0  0
   12.3402    1.7854    2.2572 H   0  0  0  0  0
   12.0741    3.4616    7.4373 H   0  0  0  0  0
   10.2039    4.6867    4.7306 H   0  0  0  0  0
   11.6334    7.2135    4.9450 H   0  0  0  0  0
    9.9995    7.1237    5.6560 H   0  0  0  0  0
    9.6366    7.9814    1.9237 H   0  0  0  0  0
   10.9018    9.8166    2.1073 H   0  0  0  0  0
   10.9523    9.4363    5.1379 H   0  0  0  0  0
    9.5482   10.0283    4.2627 H   0  0  0  0  0
   10.8486   11.9358    3.3754 H   0  0  0  0  0
   12.3193   11.3373    4.1403 H   0  0  0  0  0
   11.2323   11.5411    6.3921 H   0  0  0  0  0
    9.7760   12.1764    5.6218 H   0  0  0  0  0
   11.1132   14.0995    4.6989 H   0  0  0  0  0
   12.5655   13.4560    5.4785 H   0  0  0  0  0
   10.1076   14.2867    6.8607 H   0  0  0  0  0
   11.4893   15.1514    6.7690 H   0  0  0  0  0
   14.1430    8.0801    2.1731 H   0  0  0  0  0
   13.6573    7.6471    0.0149 H   0  0  0  0  0
   10.8439    8.8252    0.1893 H   0  0  0  0  0
   11.2012    7.1177    0.3810 H   0  0  0  0  0
   11.9814    5.7616   -1.5439 H   0  0  0  0  0
   11.9206    5.5079   -3.9975 H   0  0  0  0  0
   11.4265    7.4582   -5.4462 H   0  0  0  0  0
   10.9929    9.6785   -4.4299 H   0  0  0  0  0
   11.0506    9.9575   -1.9813 H   0  0  0  0  0
   14.7934   11.0406   -0.4953 H   0  0  0  0  0
   16.5756   10.0372   -0.9052 H   0  0  0  0  0
   15.8501    6.9237    1.1717 H   0  0  0  0  0
   17.0040    6.6029    3.2796 H   0  0  0  0  0
   18.4384    8.3827    4.2275 H   0  0  0  0  0
   18.6979   10.5304    3.0158 H   0  0  0  0  0
   17.5382   10.9007    0.8907 H   0  0  0  0  0
   16.4313    9.8523   -3.1002 H   0  0  0  0  0
   16.5607    8.3867   -5.0580 H   0  0  0  0  0
   16.0978    5.9597   -4.8424 H   0  0  0  0  0
   15.4764    5.0213   -2.6355 H   0  0  0  0  0
   15.3378    6.4330   -0.6804 H   0  0  0  0  0
   13.7820    0.1847    1.2602 H   0  0  0  0  0
   14.7140   -1.2473    1.5673 H   0  0  0  0  0
   19.3233    0.2166    1.7315 H   0  0  0  0  0
   19.2426    2.6237    1.1840 H   0  0  0  0  0
   17.0664    3.7195    0.8015 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  2  3  1  0  0  0
  2 68  1  0  0  0
  2 69  1  0  0  0
  3  4  1  0  0  0
  3 70  1  0  0  0
  3 71  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 72  1  0  0  0
  5 73  1  0  0  0
  6  7  1  0  0  0
  6 74  1  0  0  0
  6 75  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 76  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 77  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 78  1  0  0  0
 15 79  1  0  0  0
 16 17  1  0  0  0
 16 80  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 81  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 84  1  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 25 26  1  0  0  0
 25 86  1  0  0  0
 25 87  1  0  0  0
 26 27  1  0  0  0
 26 88  1  0  0  0
 26 89  1  0  0  0
 27 28  1  0  0  0
 27 90  1  0  0  0
 27 91  1  0  0  0
 28 29  1  0  0  0
 28 92  1  0  0  0
 28 93  1  0  0  0
 29 94  1  0  0  0
 29 95  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 96  1  0  0  0
 33 41  1  0  0  0
 33 34  1  0  0  0
 33 97  1  0  0  0
 34 35  1  0  0  0
 34 98  1  0  0  0
 34 99  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36100  1  0  0  0
 37 38  2  0  0  0
 37101  1  0  0  0
 38 39  1  0  0  0
 38102  1  0  0  0
 39 40  2  0  0  0
 39103  1  0  0  0
 40104  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 44  1  0  0  0
 43105  1  0  0  0
 44 51  1  0  0  0
 44 45  1  0  0  0
 44106  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46107  1  0  0  0
 47 48  2  0  0  0
 47108  1  0  0  0
 48 49  1  0  0  0
 48109  1  0  0  0
 49 50  2  0  0  0
 49110  1  0  0  0
 50111  1  0  0  0
 51 52  2  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52112  1  0  0  0
 53 54  2  0  0  0
 53113  1  0  0  0
 54 55  1  0  0  0
 54114  1  0  0  0
 55 56  2  0  0  0
 55115  1  0  0  0
 56116  1  0  0  0
 57 58  1  0  0  0
 57117  1  0  0  0
 57118  1  0  0  0
 58 59  2  0  0  0
 58 63  1  0  0  0
 59 60  1  0  0  0
 59 65  1  0  0  0
 60 61  2  0  0  0
 60119  1  0  0  0
 61 62  1  0  0  0
 61120  1  0  0  0
 62 63  2  0  0  0
 62121  1  0  0  0
 63 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431727

>  <PubChem CID>
11557006

>  <Formula>
C51H56Cl2N8O4

>  <Molecular Weight>
915.961000

>  <IUPAC Name>
(2S)-6-amino-N-[(2S)-1-(benzhydrylamino)-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-5-yl]carbamoylamino]acetyl]amino]hexanamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)CC2=CN(C3=C2C=C(C=C3)NC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(C5=CC=CC=C5)C6=CC=CC=C6)CC7=C(C=CC=C7Cl)Cl

>  <Isomeric SMILES>
C1CCN(C1)CC2=CN(C3=C2C=C(C=C3)NC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NC(C5=CC=CC=C5)C6=CC=CC=C6)CC7=C(C=CC=C7Cl)Cl

>  <InChI Std. ID>
InChI=1S/C51H56Cl2N8O4/c52-42-21-14-22-43(53)41(42)34-61-33-38(32-60-27-12-13-28-60)40-30-39(24-25-46(40)61)56-51(65)55-31-47(62)57-44(23-10-11-26-54)49(63)58-45(29-35-15-4-1-5-16-35)50(64)59-48(36-17-6-2-7-18-36)37-19-8-3-9-20-37/h1-9,14-22,24-25,30,33,44-45,48H,10-13,23,26-29,31-32,34,54H2,(H,57,62)(H,58,63)(H,59,64)(H2,55,56,65)/t44-,45-/m0/s1

>  <InChI Key>
ADEQJSQZZXWZPW-GSVOJQHPSA-N

