
 CHEMBL262894

131133  0  0  0  0  0  0  0  0999 V2000
   -3.3246   -3.1361    9.4378 C   0  0  0  0  0
   -3.3021   -1.6845    8.9868 C   0  0  0  0  0
   -1.8942   -1.2526    8.5802 C   0  0  0  0  0
   -1.8536    0.2132    8.1181 C   0  0  0  0  0
   -0.7644    0.4486    7.0588 C   0  0  0  0  0
   -1.2217   -0.1827    5.7214 C   0  0  0  0  0
   -0.7324   -1.2500    5.3189 O   0  0  0  0  0
   -2.2770    0.3166    5.0104 N   0  0  0  0  0
   -2.2850    1.6644    4.4459 C   0  0  0  0  0
   -1.4214    1.6754    3.1662 C   0  0  0  0  0
   -0.6469    0.7413    2.9043 O   0  0  0  0  0
   -1.4537    2.7380    2.3151 N   0  0  0  0  0
   -2.2115    4.0105    2.3765 C   0  0  0  0  0
   -3.7370    3.8162    2.3725 C   0  0  0  0  0
   -4.4561    4.9043    1.6289 C   0  0  0  0  0
   -5.1668    5.9494    2.1852 C   0  0  0  0  0
   -5.6700    6.7175    1.1686 N   0  0  0  0  0
   -5.2999    6.1981   -0.0495 C   0  0  0  0  0
   -5.5778    6.6512   -1.3450 C   0  0  0  0  0
   -5.0563    5.9181   -2.4146 C   0  0  0  0  0
   -4.2918    4.7755   -2.1950 C   0  0  0  0  0
   -4.0280    4.3333   -0.8928 C   0  0  0  0  0
   -4.5385    5.0576    0.2051 C   0  0  0  0  0
   -1.6965    4.7915    3.5961 C   0  0  0  0  0
   -2.2535    4.6888    4.6944 O   0  0  0  0  0
   -0.5021    5.4556    3.5644 N   0  0  0  0  0
    0.2227    6.0777    2.4393 C   0  0  0  0  0
    0.7429    5.0798    1.3939 C   0  0  0  0  0
    1.8038    5.7017    0.4766 C   0  0  0  0  0
    2.2597    4.7016   -0.5880 C   0  0  0  0  0
    3.2747    5.3167   -1.5380 C   0  0  0  0  0
   -0.6979    7.1627    1.8579 C   0  0  0  0  0
   -1.3945    6.9386    0.8642 O   0  0  0  0  0
   -0.9258    8.3398    2.5097 N   0  0  0  0  0
   -0.0350    9.1869    3.3298 C   0  0  0  0  0
    0.6441    8.5384    4.5270 C   0  0  0  0  0
    1.0747    9.6189    5.4773 C   0  0  0  0  0
    1.9298   10.4628    5.2642 O   0  0  0  0  0
    0.3806    9.6046    6.6277 O   0  0  0  0  0
    0.9941    9.7931    2.3610 C   0  0  0  0  0
    1.8807    9.0872    1.8699 O   0  0  0  0  0
    0.8930   11.0826    1.9292 N   0  0  0  0  0
   -0.0869   12.1476    2.2241 C   0  0  0  0  0
   -1.5295   11.7956    1.8305 C   0  0  0  0  0
   -2.4278   13.0086    1.7346 C   0  0  0  0  0
   -2.5094   13.7474    0.5485 C   0  0  0  0  0
   -3.3337   14.8720    0.4741 C   0  0  0  0  0
   -4.0790   15.2691    1.5832 C   0  0  0  0  0
   -4.0022   14.5423    2.7687 C   0  0  0  0  0
   -3.1813   13.4177    2.8450 C   0  0  0  0  0
    0.0738   12.5863    3.6919 C   0  0  0  0  0
   -0.6782   12.2467    4.6008 O   0  0  0  0  0
    1.1958   13.3223    3.9569 N   0  0  0  0  0
   -0.4326    1.8669    6.9778 N   0  0  0  0  0
    0.7135    2.4842    6.5770 C   0  0  0  0  0
    0.6781    3.7097    6.4271 O   0  0  0  0  0
    1.9941    1.7069    6.2225 C   0  0  0  0  0
    2.6220    0.9390    7.4071 C   0  0  0  0  0
    3.6804   -0.0361    6.9483 C   0  0  0  0  0
    4.9423    0.4341    6.5631 C   0  0  0  0  0
    5.8664   -0.4303    5.9784 C   0  0  0  0  0
    5.5499   -1.7740    5.7967 C   0  0  0  0  0
    4.3100   -2.2599    6.2131 C   0  0  0  0  0
    3.3787   -1.3977    6.7947 C   0  0  0  0  0
    6.3453   -2.6297    5.0830 O   0  0  0  0  0
    7.8994   -2.9185    5.5199 S   0  0  0  0  0
    8.3393   -3.8880    4.5146 O   0  0  0  0  0
    8.5696   -1.6248    5.4287 O   0  0  0  0  0
    7.7948   -3.4641    6.8737 O   0  0  0  0  0
    1.7810    0.9310    4.9415 N   0  0  0  0  0
    0.8217   -0.9689    3.7514 Na  0  0  0  0  0
   -4.3496   -3.4480    9.6637 H   0  0  0  0  0
   -2.7188   -3.2762   10.3389 H   0  0  0  0  0
   -2.9348   -3.7981    8.6565 H   0  0  0  0  0
   -3.6781   -1.0435    9.7913 H   0  0  0  0  0
   -3.9789   -1.5698    8.1325 H   0  0  0  0  0
   -1.5389   -1.9229    7.7906 H   0  0  0  0  0
   -1.2060   -1.3775    9.4257 H   0  0  0  0  0
   -1.6651    0.8430    8.9982 H   0  0  0  0  0
   -2.8298    0.5224    7.7250 H   0  0  0  0  0
    0.1331   -0.0964    7.3458 H   0  0  0  0  0
   -2.5772   -0.3634    4.3206 H   0  0  0  0  0
   -1.9002    2.3821    5.1594 H   0  0  0  0  0
   -3.3233    1.8812    4.2004 H   0  0  0  0  0
   -0.8554    2.6294    1.5048 H   0  0  0  0  0
   -1.9409    4.5495    1.4706 H   0  0  0  0  0
   -4.1443    3.7640    3.3889 H   0  0  0  0  0
   -3.9914    2.8634    1.8908 H   0  0  0  0  0
   -5.3591    6.2129    3.2173 H   0  0  0  0  0
   -6.2321    7.5488    1.2876 H   0  0  0  0  0
   -6.1715    7.5423   -1.5204 H   0  0  0  0  0
   -5.2495    6.2475   -3.4330 H   0  0  0  0  0
   -3.8923    4.2233   -3.0422 H   0  0  0  0  0
   -3.4286    3.4422   -0.7388 H   0  0  0  0  0
   -0.2742    5.8099    4.4872 H   0  0  0  0  0
    1.1000    6.5506    2.8783 H   0  0  0  0  0
   -0.0599    4.7061    0.7551 H   0  0  0  0  0
    1.1784    4.2115    1.9046 H   0  0  0  0  0
    2.6653    6.0252    1.0726 H   0  0  0  0  0
    1.3951    6.5930   -0.0143 H   0  0  0  0  0
    1.3960    4.3545   -1.1672 H   0  0  0  0  0
    2.7016    3.8217   -0.1071 H   0  0  0  0  0
    2.8487    6.1790   -2.0617 H   0  0  0  0  0
    3.5827    4.5829   -2.2892 H   0  0  0  0  0
    4.1674    5.6477   -0.9984 H   0  0  0  0  0
   -1.6173    8.8603    1.9812 H   0  0  0  0  0
   -0.6936    9.9624    3.7131 H   0  0  0  0  0
    1.5430    7.9675    4.2791 H   0  0  0  0  0
   -0.0476    7.8693    5.0477 H   0  0  0  0  0
    0.6901   10.3924    7.1226 H   0  0  0  0  0
    1.6191   11.3107    1.2592 H   0  0  0  0  0
    0.2390   12.9966    1.6071 H   0  0  0  0  0
   -1.9888   11.0926    2.5313 H   0  0  0  0  0
   -1.5324   11.2835    0.8592 H   0  0  0  0  0
   -1.9391   13.4524   -0.3290 H   0  0  0  0  0
   -3.3968   15.4400   -0.4508 H   0  0  0  0  0
   -4.7198   16.1451    1.5237 H   0  0  0  0  0
   -4.5801   14.8517    3.6357 H   0  0  0  0  0
   -3.1328   12.8658    3.7827 H   0  0  0  0  0
    1.9931   13.2829    3.3364 H   0  0  0  0  0
    1.4006   13.4800    4.9362 H   0  0  0  0  0
   -1.1805    2.5326    7.1508 H   0  0  0  0  0
    2.7276    2.4801    5.9473 H   0  0  0  0  0
    1.8910    0.4159    8.0253 H   0  0  0  0  0
    3.0826    1.6631    8.0932 H   0  0  0  0  0
    5.2140    1.4793    6.6872 H   0  0  0  0  0
    6.8281   -0.0407    5.6505 H   0  0  0  0  0
    4.0829   -3.3153    6.0827 H   0  0  0  0  0
    2.4178   -1.7952    7.1104 H   0  0  0  0  0
    1.5657    1.6625    4.2488 H   0  0  0  0  0
    2.7419    0.6473    4.6897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2  3  1  0  0  0
  2 75  1  0  0  0
  2 76  1  0  0  0
  3  4  1  0  0  0
  3 77  1  0  0  0
  3 78  1  0  0  0
  4  5  1  0  0  0
  4 79  1  0  0  0
  4 80  1  0  0  0
  5 54  1  0  0  0
  5  6  1  0  0  0
  5 81  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 82  1  0  0  0
  9 10  1  0  0  0
  9 83  1  0  0  0
  9 84  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 86  1  0  0  0
 14 15  1  0  0  0
 14 87  1  0  0  0
 14 88  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 89  1  0  0  0
 17 18  1  0  0  0
 17 90  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 91  1  0  0  0
 20 21  2  0  0  0
 20 92  1  0  0  0
 21 22  1  0  0  0
 21 93  1  0  0  0
 22 23  2  0  0  0
 22 94  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 95  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 96  1  0  0  0
 28 29  1  0  0  0
 28 97  1  0  0  0
 28 98  1  0  0  0
 29 30  1  0  0  0
 29 99  1  0  0  0
 29100  1  0  0  0
 30 31  1  0  0  0
 30101  1  0  0  0
 30102  1  0  0  0
 31103  1  0  0  0
 31104  1  0  0  0
 31105  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34106  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 35107  1  0  0  0
 36 37  1  0  0  0
 36108  1  0  0  0
 36109  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39110  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 43 51  1  0  0  0
 43 44  1  0  0  0
 43112  1  0  0  0
 44 45  1  0  0  0
 44113  1  0  0  0
 44114  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46115  1  0  0  0
 47 48  2  0  0  0
 47116  1  0  0  0
 48 49  1  0  0  0
 48117  1  0  0  0
 49 50  2  0  0  0
 49118  1  0  0  0
 50119  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53120  1  0  0  0
 53121  1  0  0  0
 54 55  1  0  0  0
 54122  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
 57123  1  0  0  0
 58 59  1  0  0  0
 58124  1  0  0  0
 58125  1  0  0  0
 59 60  2  0  0  0
 59 64  1  0  0  0
 60 61  1  0  0  0
 60126  1  0  0  0
 61 62  2  0  0  0
 61127  1  0  0  0
 62 63  1  0  0  0
 62 65  1  0  0  0
 63 64  2  0  0  0
 63128  1  0  0  0
 64129  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
 70130  1  0  0  0
 70131  1  0  0  0
M  CHG  2  69  -1  71   1
M  END

>  <Chemical Name>
CHEMBL262894

>  <PubChem CID>
44381358

>  <Formula>
C47H60N9NaO13S

>  <Molecular Weight>
1014.097000

>  <IUPAC Name>
sodium;[4-[(2S)-2-amino-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]-3-oxopropyl]phenyl] sulfate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
14

>  <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-])N.[Na+]

>  <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-])N.[Na+]

>  <InChI Std. ID>
InChI=1S/C47H61N9O13S.Na/c1-3-5-15-35(53-43(61)33(48)22-29-18-20-31(21-19-29)69-70(66,67)68)44(62)51-27-40(57)52-38(24-30-26-50-34-17-11-10-14-32(30)34)46(64)54-36(16-6-4-2)45(63)56-39(25-41(58)59)47(65)55-37(42(49)60)23-28-12-8-7-9-13-28;/h7-14,17-21,26,33,35-39,50H,3-6,15-16,22-25,27,48H2,1-2H3,(H2,49,60)(H,51,62)(H,52,57)(H,53,61)(H,54,64)(H,55,65)(H,56,63)(H,58,59)(H,66,67,68);/q;+1/p-1/t33-,35-,36-,37-,38-,39-;/m0./s1

>  <InChI Key>
CJFQPYCJUAHRBQ-BSRABYNYSA-M

