
 CHEMBL335128

 96100  0  0  0  0  0  0  0  0999 V2000
   -0.2389   -0.0281    0.1187 C   0  0  0  0  0
    1.2754   -0.2315   -0.0025 C   0  0  0  0  0
    1.5769   -1.0582   -1.2515 C   0  0  0  0  0
    1.9839    1.1377   -0.0171 C   0  0  0  0  0
    3.5260    1.1083    0.0187 C   0  0  0  0  0
    4.0380    2.5739   -0.0081 C   0  0  0  0  0
    4.3445    3.1598   -1.0380 O   0  0  0  0  0
    3.9770    3.2095    1.2195 N   0  0  0  0  0
    4.2454    4.6477    1.4146 C   0  0  0  0  0
    3.7670    4.8689    2.8672 C   0  0  0  0  0
    2.6795    5.3729    3.1351 O   0  0  0  0  0
    4.5400    4.2142    3.8191 N   0  0  0  0  0
    3.9347    3.7612    5.0804 C   0  0  0  0  0
    3.4088    2.3233    4.7703 C   0  0  0  0  0
    3.1387    1.9632    3.6165 O   0  0  0  0  0
    3.2660    1.4661    5.8342 N   0  0  0  0  0
    2.6315    0.1278    5.7327 C   0  0  0  0  0
    3.5761   -0.8898    5.0297 C   0  0  0  0  0
    4.0031   -1.9092    5.5600 O   0  0  0  0  0
    3.8572   -0.5502    3.7302 N   0  0  0  0  0
    4.6875   -1.3226    2.7982 C   0  0  0  0  0
    4.3569   -0.8558    1.3561 C   0  0  0  0  0
    4.4787   -1.5917    0.3823 O   0  0  0  0  0
    4.0062    0.4749    1.2517 N   0  0  0  0  0
    6.1934   -1.2143    3.1351 C   0  0  0  0  0
    7.0356   -2.1413    2.2525 C   0  0  0  0  0
    6.7435    0.2137    3.0599 C   0  0  0  0  0
    2.2271   -0.4267    7.1148 C   0  0  0  0  0
    1.3362    0.5126    7.8772 C   0  0  0  0  0
   -0.0358    0.6232    7.7636 C   0  0  0  0  0
   -0.4551    1.6366    8.5845 N   0  0  0  0  0
    0.6215    2.2072    9.2229 C   0  0  0  0  0
    0.6756    3.2870   10.1119 C   0  0  0  0  0
    1.9292    3.6534   10.6120 C   0  0  0  0  0
    3.0779    2.9550   10.2517 C   0  0  0  0  0
    3.0039    1.8708    9.3716 C   0  0  0  0  0
    1.7550    1.4966    8.8318 C   0  0  0  0  0
    4.9704    3.7956    6.1969 C   0  0  0  0  0
    5.3446    5.2091    6.5397 C   0  0  0  0  0
    4.6032    6.1720    6.6032 O   0  0  0  0  0
    6.6440    5.3230    6.8723 O   0  0  0  0  0
    5.7177    5.0109    1.1802 C   0  0  0  0  0
    6.0499    6.4426    1.4717 C   0  0  0  0  0
    6.4923    6.9529    2.6778 C   0  0  0  0  0
    6.7088    8.2960    2.5240 N   0  0  0  0  0
    6.4362    8.6774    1.2322 C   0  0  0  0  0
    6.5395    9.9342    0.6243 C   0  0  0  0  0
    6.1880   10.0315   -0.7249 C   0  0  0  0  0
    5.7478    8.9156   -1.4323 C   0  0  0  0  0
    5.6524    7.6655   -0.8089 C   0  0  0  0  0
    6.0064    7.5386    0.5503 C   0  0  0  0  0
   -0.4864    0.5372    1.0236 H   0  0  0  0  0
   -0.7569   -0.9914    0.1779 H   0  0  0  0  0
   -0.6369    0.5184   -0.7431 H   0  0  0  0  0
    1.5953   -0.7979    0.8798 H   0  0  0  0  0
    1.2959   -0.5185   -2.1615 H   0  0  0  0  0
    1.0208   -2.0020   -1.2326 H   0  0  0  0  0
    2.6372   -1.3088   -1.3255 H   0  0  0  0  0
    1.6210    1.7138    0.8454 H   0  0  0  0  0
    1.6627    1.6998   -0.9043 H   0  0  0  0  0
    3.9445    0.5829   -0.8451 H   0  0  0  0  0
    3.3323    2.7973    1.8954 H   0  0  0  0  0
    3.5936    5.2163    0.7411 H   0  0  0  0  0
    5.2656    3.6162    3.4421 H   0  0  0  0  0
    3.0632    4.3791    5.3241 H   0  0  0  0  0
    3.1761    1.9029    6.7427 H   0  0  0  0  0
    1.7350    0.2380    5.1079 H   0  0  0  0  0
    3.2906    0.2062    3.3516 H   0  0  0  0  0
    4.3612   -2.3666    2.8854 H   0  0  0  0  0
    4.2100    1.0810    2.0372 H   0  0  0  0  0
    6.3294   -1.5522    4.1706 H   0  0  0  0  0
    7.0214   -1.8287    1.2034 H   0  0  0  0  0
    6.6704   -3.1722    2.3080 H   0  0  0  0  0
    8.0809   -2.1410    2.5804 H   0  0  0  0  0
    6.7152    0.6082    2.0394 H   0  0  0  0  0
    7.7882    0.2368    3.3900 H   0  0  0  0  0
    6.1816    0.8929    3.7085 H   0  0  0  0  0
    3.1218   -0.6379    7.7141 H   0  0  0  0  0
    1.7106   -1.3871    6.9882 H   0  0  0  0  0
   -0.7509    0.0743    7.1640 H   0  0  0  0  0
   -1.4133    1.9385    8.6971 H   0  0  0  0  0
   -0.2183    3.8287   10.4042 H   0  0  0  0  0
    2.0042    4.4930   11.2998 H   0  0  0  0  0
    4.0407    3.2513   10.6624 H   0  0  0  0  0
    3.9078    1.3277    9.1084 H   0  0  0  0  0
    5.8678    3.2396    5.8975 H   0  0  0  0  0
    4.5981    3.3485    7.1220 H   0  0  0  0  0
    6.7451    6.2654    7.1239 H   0  0  0  0  0
    5.9876    4.7942    0.1392 H   0  0  0  0  0
    6.3757    4.3680    1.7789 H   0  0  0  0  0
    6.6719    6.4783    3.6327 H   0  0  0  0  0
    7.0322    8.9230    3.2473 H   0  0  0  0  0
    6.8818   10.8053    1.1731 H   0  0  0  0  0
    6.2592   10.9930   -1.2282 H   0  0  0  0  0
    5.4772    9.0127   -2.4809 H   0  0  0  0  0
    5.3120    6.8022   -1.3742 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  4  5  1  0  0  0
  4 59  1  0  0  0
  4 60  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  5 61  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 63  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 65  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 67  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 68  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 69  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 70  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 26 72  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 75  1  0  0  0
 27 76  1  0  0  0
 27 77  1  0  0  0
 28 29  1  0  0  0
 28 78  1  0  0  0
 28 79  1  0  0  0
 29 37  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 80  1  0  0  0
 31 32  1  0  0  0
 31 81  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 34 35  2  0  0  0
 34 83  1  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 36 37  2  0  0  0
 36 85  1  0  0  0
 38 39  1  0  0  0
 38 86  1  0  0  0
 38 87  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 88  1  0  0  0
 42 43  1  0  0  0
 42 89  1  0  0  0
 42 90  1  0  0  0
 43 51  1  0  0  0
 43 44  2  0  0  0
 44 45  1  0  0  0
 44 91  1  0  0  0
 45 46  1  0  0  0
 45 92  1  0  0  0
 46 51  1  0  0  0
 46 47  2  0  0  0
 47 48  1  0  0  0
 47 93  1  0  0  0
 48 49  2  0  0  0
 48 94  1  0  0  0
 49 50  1  0  0  0
 49 95  1  0  0  0
 50 51  2  0  0  0
 50 96  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335128

>  <PubChem CID>
44357062

>  <Formula>
C37H45N7O7

>  <Molecular Weight>
699.809000

>  <IUPAC Name>
2-[(2S,5R,8S,11R,14S)-5,14-bis(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC2=CNC3=CC=CC=C32)CC(=O)O)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CNC3=CC=CC=C32)CC(=O)O)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C37H45N7O7/c1-19(2)13-27-33(47)40-28(14-21-17-38-25-11-7-5-9-23(21)25)34(48)42-30(16-31(45)46)35(49)41-29(36(50)44-32(20(3)4)37(51)43-27)15-22-18-39-26-12-8-6-10-24(22)26/h5-12,17-20,27-30,32,38-39H,13-16H2,1-4H3,(H,40,47)(H,41,49)(H,42,48)(H,43,51)(H,44,50)(H,45,46)/t27-,28+,29-,30+,32+/m1/s1

>  <InChI Key>
DNDOXTXLYFWJRU-WVWDVZQYSA-N

