
 CHEMBL538948

157163  0  0  0  0  0  0  0  0999 V2000
    5.1832    3.6930   -0.9862 C   0  0  0  0  0
    4.1127    4.7508   -1.2679 C   0  0  0  0  0
    3.3107    5.0191    0.0065 C   0  0  0  0  0
    4.7866    5.9431   -1.7803 N   0  0  0  0  0
    3.8791    6.9558   -2.3247 C   0  0  0  0  0
    4.6366    8.1582   -2.8429 C   0  0  0  0  0
    4.2150    9.4582   -2.5367 C   0  0  0  0  0
    4.9523   10.5703   -2.9637 C   0  0  0  0  0
    6.1198   10.4039   -3.7173 C   0  0  0  0  0
    6.4876    9.1079   -4.0980 C   0  0  0  0  0
    5.7635    7.9996   -3.6577 C   0  0  0  0  0
    6.9488   11.5924   -4.1372 C   0  0  0  0  0
    8.3168   11.7734   -3.4315 C   0  0  0  0  0
    9.2432   10.6010   -3.7896 C   0  0  0  0  0
    9.6365   10.4207   -4.9453 O   0  0  0  0  0
    9.6215    9.6842   -2.8467 N   0  0  0  0  0
    9.7990    9.8614   -1.3873 C   0  0  0  0  0
    8.4587    9.6901   -0.6341 C   0  0  0  0  0
    7.6009    8.8953   -1.0208 O   0  0  0  0  0
    8.1848   10.3633    0.5197 N   0  0  0  0  0
    9.0577   11.0309    1.4964 C   0  0  0  0  0
    9.5942   12.3827    1.0082 C   0  0  0  0  0
   11.3808   12.4990    1.3807 S   0  0  0  0  0
   11.9036   14.2641    0.4766 S   0  0  0  0  0
   11.4524   15.4968    1.7454 C   0  0  0  0  0
   11.8993   16.9031    1.3172 C   0  0  0  0  0
   10.9300   17.6050    0.3278 C   0  0  0  0  0
   10.8931   18.8358    0.2556 O   0  0  0  0  0
   10.1614   16.8119   -0.4905 N   0  0  0  0  0
    9.1991   17.3684   -1.4556 C   0  0  0  0  0
    9.2628   16.6022   -2.7937 C   0  0  0  0  0
    8.3833   16.6598   -3.6481 O   0  0  0  0  0
   10.4458   15.9224   -2.9942 N   0  0  0  0  0
   10.5467   14.8830   -4.0177 C   0  0  0  0  0
   10.0241   13.5979   -3.3326 C   0  0  0  0  0
   10.4700   13.1901   -2.2627 O   0  0  0  0  0
    8.9438   13.0038   -3.9467 N   0  0  0  0  0
   12.0043   14.7331   -4.4630 C   0  0  0  0  0
   12.1820   13.7143   -5.5389 C   0  0  0  0  0
   12.4667   12.3818   -5.3343 C   0  0  0  0  0
   12.5018   11.7545   -6.5442 N   0  0  0  0  0
   12.2885   12.6611   -7.5517 C   0  0  0  0  0
   12.2539   12.4714   -8.9387 C   0  0  0  0  0
   12.0046   13.5882   -9.7387 C   0  0  0  0  0
   11.7959   14.8448   -9.1736 C   0  0  0  0  0
   11.8313   15.0159   -7.7834 C   0  0  0  0  0
   12.0835   13.9056   -6.9525 C   0  0  0  0  0
    7.7653   17.4271   -0.8955 C   0  0  0  0  0
    7.2288   16.1255   -0.3245 C   0  0  0  0  0
    6.8678   15.0607   -1.1609 C   0  0  0  0  0
    6.3346   13.8873   -0.6251 C   0  0  0  0  0
    6.1386   13.7666    0.7446 C   0  0  0  0  0
    6.4868   14.8196    1.5906 C   0  0  0  0  0
    7.0351   15.9908    1.0604 C   0  0  0  0  0
   11.9856   17.8130    2.4698 N   0  0  0  0  0
   12.8439   17.6009    3.5174 C   0  0  0  0  0
   13.5782   16.6111    3.5536 O   0  0  0  0  0
   12.7910   18.5738    4.7195 C   0  0  0  0  0
   11.8910   19.8193    4.6165 C   0  0  0  0  0
   10.3758   19.7341    4.5746 C   0  0  0  0  0
    9.6353   18.5564    4.4153 C   0  0  0  0  0
    8.2388   18.5921    4.3367 C   0  0  0  0  0
    7.5608   19.8057    4.4199 C   0  0  0  0  0
    8.2764   20.9850    4.5876 C   0  0  0  0  0
    9.6693   20.9479    4.6619 C   0  0  0  0  0
   12.5606   17.8023    5.9605 N   0  0  0  0  0
    8.2079   11.2811    2.7727 C   0  0  0  0  0
    6.9793   11.2196    2.7495 O   0  0  0  0  0
    8.9139   11.6678    3.8934 N   0  0  0  0  0
    8.2423   11.9022    5.1942 C   0  0  0  0  0
    8.3833   10.6924    6.1511 C   0  0  0  0  0
    7.4882   10.7846    7.3869 C   0  0  0  0  0
    8.0476    9.4886    5.4398 O   0  0  0  0  0
    8.8144   13.1947    5.8150 C   0  0  0  0  0
    8.8447   13.4469    7.0130 O   0  0  0  0  0
    9.1645   14.1701    4.9166 N   0  0  0  0  0
   10.7798    8.7919   -0.8437 C   0  0  0  0  0
   12.1453    8.6769   -1.4989 C   0  0  0  0  0
   12.8856    7.4920   -1.3125 C   0  0  0  0  0
   14.1353    7.3219   -1.9203 C   0  0  0  0  0
   14.6579    8.3332   -2.7248 C   0  0  0  0  0
   13.9547    9.5180   -2.8974 C   0  0  0  0  0
   12.7154    9.6951   -2.2735 C   0  0  0  0  0
   15.8569    8.2288   -3.3690 O   0  0  0  0  0
   15.1824    5.5462   -1.5970 I   0  0  0  0  0
    5.7694    3.4746   -1.8865 H   0  0  0  0  0
    4.7219    2.7546   -0.6590 H   0  0  0  0  0
    5.8755    4.0177   -0.2015 H   0  0  0  0  0
    3.4430    4.3471   -2.0378 H   0  0  0  0  0
    3.9327    5.4791    0.7824 H   0  0  0  0  0
    2.4596    5.6803   -0.1846 H   0  0  0  0  0
    2.9075    4.0845    0.4122 H   0  0  0  0  0
    5.3673    6.3767   -1.0618 H   0  0  0  0  0
    3.1826    7.2899   -1.5476 H   0  0  0  0  0
    3.2890    6.5398   -3.1504 H   0  0  0  0  0
    3.3166    9.6179   -1.9435 H   0  0  0  0  0
    4.5984   11.5645   -2.6984 H   0  0  0  0  0
    7.3593    8.9326   -4.7231 H   0  0  0  0  0
    6.1059    6.9995   -3.9240 H   0  0  0  0  0
    7.0937   11.5305   -5.2264 H   0  0  0  0  0
    6.3592   12.5092   -3.9876 H   0  0  0  0  0
    8.1970   11.8664   -2.3511 H   0  0  0  0  0
   10.1744    8.9477   -3.2715 H   0  0  0  0  0
   10.1920   10.8634   -1.2290 H   0  0  0  0  0
    7.2595   10.1249    0.8790 H   0  0  0  0  0
    9.8438   10.3104    1.7460 H   0  0  0  0  0
    9.0981   13.2190    1.5092 H   0  0  0  0  0
    9.4386   12.5079   -0.0636 H   0  0  0  0  0
   11.9326   15.1815    2.6729 H   0  0  0  0  0
   10.3718   15.4709    1.9154 H   0  0  0  0  0
   12.8978   16.8866    0.8581 H   0  0  0  0  0
   10.0906   15.8130   -0.3188 H   0  0  0  0  0
    9.5087   18.3922   -1.6989 H   0  0  0  0  0
   11.0456   15.8174   -2.1843 H   0  0  0  0  0
    9.9040   15.1435   -4.8665 H   0  0  0  0  0
    8.8208   13.1995   -4.9373 H   0  0  0  0  0
   12.6380   14.4694   -3.6055 H   0  0  0  0  0
   12.3770   15.7040   -4.8176 H   0  0  0  0  0
   12.6163   11.8229   -4.4237 H   0  0  0  0  0
   12.6510   10.7624   -6.6829 H   0  0  0  0  0
   12.4140   11.4929   -9.3797 H   0  0  0  0  0
   11.9722   13.4725  -10.8205 H   0  0  0  0  0
   11.6039   15.6986   -9.8150 H   0  0  0  0  0
   11.6687   16.0022   -7.3574 H   0  0  0  0  0
    7.0653   17.7752   -1.6656 H   0  0  0  0  0
    7.7362   18.1906   -0.1062 H   0  0  0  0  0
    6.9572   15.1398   -2.2413 H   0  0  0  0  0
    6.0452   13.0700   -1.2851 H   0  0  0  0  0
    5.6962   12.8624    1.1540 H   0  0  0  0  0
    6.3052   14.7315    2.6562 H   0  0  0  0  0
    7.2696   16.8145    1.7289 H   0  0  0  0  0
   11.5972   18.7427    2.3218 H   0  0  0  0  0
   13.8188   18.9575    4.7893 H   0  0  0  0  0
   12.2005   20.3809    3.7239 H   0  0  0  0  0
   12.1425   20.4561    5.4767 H   0  0  0  0  0
   10.1182   17.5883    4.3403 H   0  0  0  0  0
    7.6749   17.6718    4.2126 H   0  0  0  0  0
    6.4752   19.8329    4.3587 H   0  0  0  0  0
    7.7543   21.9355    4.6602 H   0  0  0  0  0
   10.2101   21.8858    4.7895 H   0  0  0  0  0
   11.6209   17.4154    5.9670 H   0  0  0  0  0
   13.1939   16.9981    5.9457 H   0  0  0  0  0
    9.9164   11.5200    3.9198 H   0  0  0  0  0
    7.1799   12.0867    4.9967 H   0  0  0  0  0
    9.4270   10.5864    6.4674 H   0  0  0  0  0
    7.8538   11.5236    8.1037 H   0  0  0  0  0
    7.4355    9.8219    7.9075 H   0  0  0  0  0
    6.4600   11.0507    7.1119 H   0  0  0  0  0
    7.9963    8.7613    6.0863 H   0  0  0  0  0
    9.4421   15.0664    5.2899 H   0  0  0  0  0
    9.0005   14.0493    3.9302 H   0  0  0  0  0
   10.2899    7.8113   -0.9415 H   0  0  0  0  0
   10.9402    8.9510    0.2302 H   0  0  0  0  0
   12.4724    6.6967   -0.6930 H   0  0  0  0  0
   14.3720   10.3046   -3.5175 H   0  0  0  0  0
   12.2005   10.6437   -2.4230 H   0  0  0  0  0
   16.2334    7.3583   -3.1502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 86  1  0  0  0
  1 87  1  0  0  0
  1 88  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 89  1  0  0  0
  3 90  1  0  0  0
  3 91  1  0  0  0
  3 92  1  0  0  0
  4  5  1  0  0  0
  4 93  1  0  0  0
  5  6  1  0  0  0
  5 94  1  0  0  0
  5 95  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 96  1  0  0  0
  8  9  2  0  0  0
  8 97  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 98  1  0  0  0
 11 99  1  0  0  0
 12 13  1  0  0  0
 12100  1  0  0  0
 12101  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13102  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16103  1  0  0  0
 17 77  1  0  0  0
 17 18  1  0  0  0
 17104  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20105  1  0  0  0
 21 67  1  0  0  0
 21 22  1  0  0  0
 21106  1  0  0  0
 22 23  1  0  0  0
 22107  1  0  0  0
 22108  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25109  1  0  0  0
 25110  1  0  0  0
 26 55  1  0  0  0
 26 27  1  0  0  0
 26111  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29112  1  0  0  0
 30 48  1  0  0  0
 30 31  1  0  0  0
 30113  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33114  1  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 34115  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37116  1  0  0  0
 38 39  1  0  0  0
 38117  1  0  0  0
 38118  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40119  1  0  0  0
 41 42  1  0  0  0
 41120  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43121  1  0  0  0
 44 45  2  0  0  0
 44122  1  0  0  0
 45 46  1  0  0  0
 45123  1  0  0  0
 46 47  2  0  0  0
 46124  1  0  0  0
 48 49  1  0  0  0
 48125  1  0  0  0
 48126  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50127  1  0  0  0
 51 52  2  0  0  0
 51128  1  0  0  0
 52 53  1  0  0  0
 52129  1  0  0  0
 53 54  2  0  0  0
 53130  1  0  0  0
 54131  1  0  0  0
 55 56  1  0  0  0
 55132  1  0  0  0
 56 58  1  0  0  0
 56 57  2  0  0  0
 58 66  1  0  0  0
 58 59  1  0  0  0
 58133  1  0  0  0
 59 60  1  0  0  0
 59134  1  0  0  0
 59135  1  0  0  0
 60 61  2  0  0  0
 60 65  1  0  0  0
 61 62  1  0  0  0
 61136  1  0  0  0
 62 63  2  0  0  0
 62137  1  0  0  0
 63 64  1  0  0  0
 63138  1  0  0  0
 64 65  2  0  0  0
 64139  1  0  0  0
 65140  1  0  0  0
 66141  1  0  0  0
 66142  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 70  1  0  0  0
 69143  1  0  0  0
 70 74  1  0  0  0
 70 71  1  0  0  0
 70144  1  0  0  0
 71 73  1  0  0  0
 71 72  1  0  0  0
 71145  1  0  0  0
 72146  1  0  0  0
 72147  1  0  0  0
 72148  1  0  0  0
 73149  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76150  1  0  0  0
 76151  1  0  0  0
 77 78  1  0  0  0
 77152  1  0  0  0
 77153  1  0  0  0
 78 79  2  0  0  0
 78 83  1  0  0  0
 79 80  1  0  0  0
 79154  1  0  0  0
 80 81  2  0  0  0
 80 85  1  0  0  0
 81 82  1  0  0  0
 81 84  1  0  0  0
 82 83  2  0  0  0
 82155  1  0  0  0
 83156  1  0  0  0
 84157  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538948

>  <PubChem CID>
45272265

>  <Formula>
C61H72IN11O10S2

>  <Molecular Weight>
1308.339000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(4-hydroxy-3-iodanylphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)N)C(=O)NC(C(C)O)C(=O)N)CC7=CC(=C(C=C7)O)I

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC(=C(C=C2)O)[125I])CC3=CC=C(C=C3)CNC(C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)NC(=O)[C@@H](CC7=CC=CC=C7)N)O

>  <InChI Std. ID>
InChI=1S/C61H72IN11O10S2/c1-34(2)65-30-39-20-18-38(19-21-39)27-47-56(78)68-48(28-40-22-23-52(75)43(62)24-40)58(80)72-51(61(83)73-53(35(3)74)54(64)76)33-85-84-32-50(71-55(77)44(63)25-36-12-6-4-7-13-36)60(82)69-46(26-37-14-8-5-9-15-37)57(79)70-49(59(81)67-47)29-41-31-66-45-17-11-10-16-42(41)45/h4-24,31,34-35,44,46-51,53,65-66,74-75H,25-30,32-33,63H2,1-3H3,(H2,64,76)(H,67,81)(H,68,78)(H,69,82)(H,70,79)(H,71,77)(H,72,80)(H,73,83)/t35-,44-,46+,47+,48+,49-,50+,51+,53+/m1/s1/i62-2

>  <InChI Key>
CCIBPTVMFATULO-VSRKPHPHSA-N

