
 CHEMBL218455

145148  0  0  0  0  0  0  0  0999 V2000
   -2.2129   -0.9304   11.0530 C   0  0  0  0  0
   -2.2976    0.1871   10.0246 C   0  0  0  0  0
   -1.3458   -0.0626    8.8555 C   0  0  0  0  0
   -1.3585    1.1004    7.8549 C   0  0  0  0  0
   -0.2235    0.9734    6.8293 C   0  0  0  0  0
   -0.5154   -0.0917    5.7562 C   0  0  0  0  0
   -0.0403   -1.2249    5.8917 O   0  0  0  0  0
   -1.3737    0.0949    4.7280 N   0  0  0  0  0
   -2.0539    1.2756    4.2115 C   0  0  0  0  0
   -2.4185    0.9827    2.7510 C   0  0  0  0  0
   -2.1057   -0.0822    2.2084 O   0  0  0  0  0
   -3.0400    1.9081    1.9707 N   0  0  0  0  0
   -4.0624    2.8945    2.3364 C   0  0  0  0  0
   -5.3105    2.2596    2.9841 C   0  0  0  0  0
   -6.5314    3.1141    2.7923 C   0  0  0  0  0
   -7.1254    3.9236    3.7401 C   0  0  0  0  0
   -8.1775    4.5743    3.1526 N   0  0  0  0  0
   -8.2854    4.2105    1.8310 C   0  0  0  0  0
   -9.1884    4.6360    0.8486 C   0  0  0  0  0
   -9.0559    4.0940   -0.4331 C   0  0  0  0  0
   -8.0638    3.1592   -0.7167 C   0  0  0  0  0
   -7.1709    2.7433    0.2779 C   0  0  0  0  0
   -7.2767    3.2811    1.5780 C   0  0  0  0  0
   -3.5443    4.0539    3.1980 C   0  0  0  0  0
   -3.2199    3.9013    4.3778 O   0  0  0  0  0
   -3.5158    5.3169    2.6838 N   0  0  0  0  0
   -2.7681    5.8110    1.5020 C   0  0  0  0  0
   -3.0205    5.0758    0.1802 C   0  0  0  0  0
   -2.1851    5.6242   -0.9851 C   0  0  0  0  0
   -2.3889    4.7793   -2.2450 C   0  0  0  0  0
   -1.5741    5.3083   -3.4140 C   0  0  0  0  0
   -3.2158    7.2851    1.4302 C   0  0  0  0  0
   -4.0304    7.6948    0.5992 O   0  0  0  0  0
   -2.9019    8.1479    2.4477 N   0  0  0  0  0
   -1.5924    8.4469    3.0728 C   0  0  0  0  0
   -0.7124    7.2745    3.4753 C   0  0  0  0  0
    0.2578    7.7462    4.5175 C   0  0  0  0  0
    1.2113    8.4834    4.3226 O   0  0  0  0  0
   -0.0619    7.3115    5.7473 O   0  0  0  0  0
   -0.8613    9.3644    2.0762 C   0  0  0  0  0
   -0.3004    8.8971    1.0803 O   0  0  0  0  0
   -0.9431   10.7238    2.1681 N   0  0  0  0  0
   -1.5400   11.6226    3.1741 C   0  0  0  0  0
   -3.0492   11.4341    3.3869 C   0  0  0  0  0
   -3.6966   12.6100    4.0827 C   0  0  0  0  0
   -4.2013   13.6890    3.3459 C   0  0  0  0  0
   -4.7903   14.7735    3.9985 C   0  0  0  0  0
   -4.8764   14.7911    5.3898 C   0  0  0  0  0
   -4.3750   13.7242    6.1312 C   0  0  0  0  0
   -3.7885   12.6384    5.4817 C   0  0  0  0  0
   -0.7271   11.5339    4.4782 C   0  0  0  0  0
   -1.0030   10.7813    5.4042 O   0  0  0  0  0
    0.4137   12.2873    4.5101 N   0  0  0  0  0
    0.1396    2.2931    6.3183 N   0  0  0  0  0
    1.3253    2.9687    6.3982 C   0  0  0  0  0
    1.3002    4.1643    6.0827 O   0  0  0  0  0
    2.6222    2.3264    6.9454 C   0  0  0  0  0
    2.5445    2.1340    8.4757 C   0  0  0  0  0
    3.7930    1.5777    9.1187 C   0  0  0  0  0
    4.7532    2.4377    9.6655 C   0  0  0  0  0
    5.9108    1.9246   10.2573 C   0  0  0  0  0
    6.1168    0.5486   10.3185 C   0  0  0  0  0
    5.1727   -0.3174    9.7694 C   0  0  0  0  0
    4.0116    0.1925    9.1809 C   0  0  0  0  0
    7.2942    0.0049   10.7617 O   0  0  0  0  0
    7.8062    0.2212   12.3066 S   0  0  0  0  0
    9.0836   -0.4911   12.3349 O   0  0  0  0  0
    7.9427    1.6677   12.4763 O   0  0  0  0  0
    6.7669   -0.3929   13.1305 O   0  0  0  0  0
    2.9573    1.1136    6.1972 N   0  0  0  0  0
    4.1935    0.7967    5.7105 C   0  0  0  0  0
    4.4015   -0.2934    5.1969 O   0  0  0  0  0
    5.0918    1.7962    5.8514 O   0  0  0  0  0
    6.4866    1.6086    5.5009 C   0  0  0  0  0
    6.6669    1.2189    4.0293 C   0  0  0  0  0
    7.1322    2.9855    5.7217 C   0  0  0  0  0
    7.1494    0.5972    6.4396 C   0  0  0  0  0
   -2.8921   -0.7309   11.8876 H   0  0  0  0  0
   -1.1983   -1.0156   11.4563 H   0  0  0  0  0
   -2.4878   -1.8930   10.6107 H   0  0  0  0  0
   -2.0466    1.1362   10.5129 H   0  0  0  0  0
   -3.3266    0.2709    9.6582 H   0  0  0  0  0
   -1.6196   -0.9938    8.3460 H   0  0  0  0  0
   -0.3308   -0.1975    9.2499 H   0  0  0  0  0
   -1.2351    2.0377    8.4136 H   0  0  0  0  0
   -2.3335    1.1554    7.3569 H   0  0  0  0  0
    0.6492    0.5822    7.3496 H   0  0  0  0  0
   -1.4255   -0.7226    4.1213 H   0  0  0  0  0
   -1.3801    2.1300    4.2391 H   0  0  0  0  0
   -2.9488    1.4319    4.8149 H   0  0  0  0  0
   -3.1570    1.5224    1.0401 H   0  0  0  0  0
   -4.3881    3.3067    1.3796 H   0  0  0  0  0
   -5.1503    2.0779    4.0536 H   0  0  0  0  0
   -5.5070    1.2785    2.5323 H   0  0  0  0  0
   -6.8802    4.1042    4.7788 H   0  0  0  0  0
   -8.7822    5.2400    3.6133 H   0  0  0  0  0
   -9.9614    5.3660    1.0650 H   0  0  0  0  0
   -9.7374    4.4090   -1.2201 H   0  0  0  0  0
   -7.9785    2.7500   -1.7204 H   0  0  0  0  0
   -6.4023    2.0144    0.0405 H   0  0  0  0  0
   -3.3943    5.9566    3.4628 H   0  0  0  0  0
   -1.7061    5.7333    1.7295 H   0  0  0  0  0
   -4.0854    5.1054   -0.0813 H   0  0  0  0  0
   -2.7383    4.0258    0.2953 H   0  0  0  0  0
   -1.1234    5.6186   -0.7094 H   0  0  0  0  0
   -2.4578    6.6633   -1.1982 H   0  0  0  0  0
   -3.4500    4.7711   -2.5203 H   0  0  0  0  0
   -2.0979    3.7408   -2.0476 H   0  0  0  0  0
   -1.8684    6.3320   -3.6658 H   0  0  0  0  0
   -1.7311    4.6826   -4.2984 H   0  0  0  0  0
   -0.5046    5.3043   -3.1810 H   0  0  0  0  0
   -3.4359    8.9904    2.2685 H   0  0  0  0  0
   -1.8446    9.0024    3.9736 H   0  0  0  0  0
   -0.1278    6.8569    2.6497 H   0  0  0  0  0
   -1.3002    6.4602    3.9089 H   0  0  0  0  0
    0.6588    7.6275    6.3323 H   0  0  0  0  0
   -0.4216   11.1681    1.4207 H   0  0  0  0  0
   -1.3805   12.6294    2.7642 H   0  0  0  0  0
   -3.2761   10.5376    3.9713 H   0  0  0  0  0
   -3.5429   11.2899    2.4169 H   0  0  0  0  0
   -4.1487   13.6907    2.2594 H   0  0  0  0  0
   -5.1866   15.6051    3.4217 H   0  0  0  0  0
   -5.3365   15.6349    5.8972 H   0  0  0  0  0
   -4.4407   13.7341    7.2163 H   0  0  0  0  0
   -3.4034   11.8127    6.0791 H   0  0  0  0  0
    0.7882   12.7537    3.6967 H   0  0  0  0  0
    1.0260   12.1599    5.3067 H   0  0  0  0  0
   -0.6113    2.8927    5.9962 H   0  0  0  0  0
    3.4081    3.0671    6.7511 H   0  0  0  0  0
    1.7114    1.4916    8.7727 H   0  0  0  0  0
    2.3089    3.1025    8.9387 H   0  0  0  0  0
    4.6178    3.5154    9.6363 H   0  0  0  0  0
    6.6572    2.6068   10.6552 H   0  0  0  0  0
    5.3482   -1.3895    9.7958 H   0  0  0  0  0
    3.2907   -0.5043    8.7603 H   0  0  0  0  0
    2.3019    0.3500    6.1069 H   0  0  0  0  0
    6.3463    0.1911    3.8352 H   0  0  0  0  0
    7.7176    1.2882    3.7262 H   0  0  0  0  0
    6.0718    1.8674    3.3772 H   0  0  0  0  0
    6.9809    3.3281    6.7520 H   0  0  0  0  0
    6.6690    3.7397    5.0745 H   0  0  0  0  0
    8.2079    2.9685    5.5168 H   0  0  0  0  0
    7.0276    0.9038    7.4825 H   0  0  0  0  0
    8.2210    0.5030    6.2343 H   0  0  0  0  0
    6.7001   -0.3966    6.3508 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  2 82  1  0  0  0
  3  4  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  4  5  1  0  0  0
  4 85  1  0  0  0
  4 86  1  0  0  0
  5 54  1  0  0  0
  5  6  1  0  0  0
  5 87  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 88  1  0  0  0
  9 10  1  0  0  0
  9 89  1  0  0  0
  9 90  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 91  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 92  1  0  0  0
 14 15  1  0  0  0
 14 93  1  0  0  0
 14 94  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 95  1  0  0  0
 17 18  1  0  0  0
 17 96  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 97  1  0  0  0
 20 21  2  0  0  0
 20 98  1  0  0  0
 21 22  1  0  0  0
 21 99  1  0  0  0
 22 23  2  0  0  0
 22100  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26101  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27102  1  0  0  0
 28 29  1  0  0  0
 28103  1  0  0  0
 28104  1  0  0  0
 29 30  1  0  0  0
 29105  1  0  0  0
 29106  1  0  0  0
 30 31  1  0  0  0
 30107  1  0  0  0
 30108  1  0  0  0
 31109  1  0  0  0
 31110  1  0  0  0
 31111  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34112  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35113  1  0  0  0
 36 37  1  0  0  0
 36114  1  0  0  0
 36115  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39116  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42117  1  0  0  0
 43 51  1  0  0  0
 43 44  1  0  0  0
 43118  1  0  0  0
 44 45  1  0  0  0
 44119  1  0  0  0
 44120  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46121  1  0  0  0
 47 48  2  0  0  0
 47122  1  0  0  0
 48 49  1  0  0  0
 48123  1  0  0  0
 49 50  2  0  0  0
 49124  1  0  0  0
 50125  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53126  1  0  0  0
 53127  1  0  0  0
 54 55  1  0  0  0
 54128  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 70  1  0  0  0
 57 58  1  0  0  0
 57129  1  0  0  0
 58 59  1  0  0  0
 58130  1  0  0  0
 58131  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60132  1  0  0  0
 61 62  2  0  0  0
 61133  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 63 64  2  0  0  0
 63134  1  0  0  0
 64135  1  0  0  0
 65 66  1  0  0  0
 66 69  1  0  0  0
 66 68  2  0  0  0
 66 67  2  0  0  0
 70 71  1  0  0  0
 70136  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 74  1  0  0  0
 74 77  1  0  0  0
 74 76  1  0  0  0
 74 75  1  0  0  0
 75137  1  0  0  0
 75138  1  0  0  0
 75139  1  0  0  0
 76140  1  0  0  0
 76141  1  0  0  0
 76142  1  0  0  0
 77143  1  0  0  0
 77144  1  0  0  0
 77145  1  0  0  0
M  CHG  1  69  -1
M  END

>  <Chemical Name>
CHEMBL218455

>  <PubChem CID>
91928920

>  <Formula>
C52H68N9O15S-

>  <Molecular Weight>
1091.224000

>  <IUPAC Name>
[4-[(2R)-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] sulfate

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=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)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)[O-])NC(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/p-1/t37-,38-,39-,40+,41-,42-/m0/s1

>  <InChI Key>
CSXIDZJPJYRGSK-PHHHQBPDSA-M

