
 CHEMBL3144288

138142  0  0  0  0  0  0  0  0999 V2000
    0.5305   -8.8102    0.1814 C   0  0  0  0  0
    0.1438   -7.3498   -0.0357 C   0  0  0  0  0
   -0.8628   -7.1095   -1.1867 C   0  0  0  0  0
   -0.2279   -7.4478   -2.5409 C   0  0  0  0  0
   -0.2632   -8.6025   -2.9734 O   0  0  0  0  0
    0.5619   -6.5590   -3.2171 N   0  0  0  0  0
    0.3256   -5.1467   -3.6323 C   0  0  0  0  0
   -0.6159   -4.2484   -2.8206 C   0  0  0  0  0
    0.1704   -3.7093   -1.2612 S   0  0  0  0  0
   -1.1374   -2.2857   -0.5754 S   0  0  0  0  0
   -2.3517   -3.2168    0.4475 C   0  0  0  0  0
   -2.9830   -2.3323    1.5408 C   0  0  0  0  0
   -3.6782   -3.1514    2.6511 C   0  0  0  0  0
   -3.6412   -2.8009    3.8332 O   0  0  0  0  0
   -4.5118   -4.1615    2.2321 N   0  0  0  0  0
   -5.5848   -4.6865    3.1031 C   0  0  0  0  0
   -6.5990   -5.2700    2.0907 C   0  0  0  0  0
   -7.0821   -4.5394    1.2204 O   0  0  0  0  0
   -6.8245   -6.6180    2.0966 N   0  0  0  0  0
   -7.5399   -7.2912    1.0054 C   0  0  0  0  0
   -6.4961   -8.2593    0.4298 C   0  0  0  0  0
   -6.2863   -9.3806    0.8871 O   0  0  0  0  0
   -5.6637   -7.6744   -0.5003 N   0  0  0  0  0
   -4.5006   -8.3560   -1.0699 C   0  0  0  0  0
   -3.3358   -7.3508   -1.0079 C   0  0  0  0  0
   -3.5283   -6.1341   -0.9448 O   0  0  0  0  0
   -2.0805   -7.9136   -1.0521 N   0  0  0  0  0
   -4.8349   -8.7812   -2.5066 C   0  0  0  0  0
   -3.7820   -9.6208   -3.2363 C   0  0  0  0  0
   -3.4596  -10.9475   -2.5464 C   0  0  0  0  0
   -2.3897  -11.7241   -3.3152 C   0  0  0  0  0
   -2.0815  -12.9825   -2.6450 N   0  0  0  0  0
   -8.7944   -7.9991    1.5249 C   0  0  0  0  0
   -9.6577   -8.5242    0.4186 C   0  0  0  0  0
  -10.5682   -7.8005   -0.3281 C   0  0  0  0  0
  -11.1286   -8.6386   -1.2547 N   0  0  0  0  0
  -10.5989   -9.9017   -1.1353 C   0  0  0  0  0
  -10.8554  -11.0627   -1.8758 C   0  0  0  0  0
  -10.1618  -12.2236   -1.5228 C   0  0  0  0  0
   -9.2562  -12.2250   -0.4661 C   0  0  0  0  0
   -9.0135  -11.0566    0.2621 C   0  0  0  0  0
   -9.6886   -9.8663   -0.0795 C   0  0  0  0  0
   -5.0609   -5.6234    4.2067 C   0  0  0  0  0
   -6.0318   -6.1061    5.2750 C   0  0  0  0  0
   -5.5119   -6.8793    6.3332 C   0  0  0  0  0
   -6.3443   -7.3697    7.3462 C   0  0  0  0  0
   -7.7114   -7.1017    7.3091 C   0  0  0  0  0
   -8.2416   -6.3376    6.2769 C   0  0  0  0  0
   -7.4071   -5.8342    5.2718 C   0  0  0  0  0
   -8.5864   -7.5546    8.2546 O   0  0  0  0  0
   -5.5029   -8.4898    8.8924 I   0  0  0  0  0
   -4.0017   -1.3959    1.0412 N   0  0  0  0  0
   -3.6868   -0.1195    0.6343 C   0  0  0  0  0
   -2.5441    0.3346    0.6756 O   0  0  0  0  0
   -4.8780    0.7897    0.2443 C   0  0  0  0  0
   -6.0192    0.0999   -0.5220 C   0  0  0  0  0
   -5.5933   -0.5336   -1.8238 C   0  0  0  0  0
   -5.4258   -1.9222   -1.9132 C   0  0  0  0  0
   -5.0079   -2.5113   -3.1071 C   0  0  0  0  0
   -4.7730   -1.7215   -4.2282 C   0  0  0  0  0
   -4.9509   -0.3401   -4.1555 C   0  0  0  0  0
   -5.3543    0.2533   -2.9583 C   0  0  0  0  0
   -5.4017    1.4060    1.4846 N   0  0  0  0  0
   -0.1572   -5.1485   -5.1019 C   0  0  0  0  0
   -0.6509   -6.1398   -5.6406 O   0  0  0  0  0
   -0.0292   -3.9468   -5.7741 N   0  0  0  0  0
   -0.5173   -3.7729   -7.1526 C   0  0  0  0  0
   -2.0517   -3.6003   -7.1781 C   0  0  0  0  0
   -2.7590   -4.7121   -6.6336 O   0  0  0  0  0
    0.1933   -2.6171   -7.9050 C   0  0  0  0  0
   -0.0194   -1.2267   -7.3168 C   0  0  0  0  0
    1.6024   -2.8736   -7.9306 O   0  0  0  0  0
   -0.4149   -6.8452    1.1876 O   0  0  0  0  0
    1.0144   -9.2402   -0.6984 H   0  0  0  0  0
   -0.3407   -9.4219    0.4430 H   0  0  0  0  0
    1.2255   -8.8953    1.0240 H   0  0  0  0  0
    1.0553   -6.7726   -0.2310 H   0  0  0  0  0
   -1.1742   -6.0750   -1.1475 H   0  0  0  0  0
    0.9487   -7.0791   -4.0019 H   0  0  0  0  0
    1.3313   -4.7093   -3.6616 H   0  0  0  0  0
   -0.8380   -3.3382   -3.3847 H   0  0  0  0  0
   -1.5798   -4.7385   -2.6407 H   0  0  0  0  0
   -1.8406   -4.0689    0.9128 H   0  0  0  0  0
   -3.1186   -3.6034   -0.2300 H   0  0  0  0  0
   -2.1898   -1.7600    2.0436 H   0  0  0  0  0
   -4.6532   -4.2737    1.2317 H   0  0  0  0  0
   -6.0719   -3.8228    3.5731 H   0  0  0  0  0
   -6.3301   -7.2271    2.7410 H   0  0  0  0  0
   -7.8158   -6.5662    0.2305 H   0  0  0  0  0
   -5.7339   -6.6761   -0.6716 H   0  0  0  0  0
   -4.2581   -9.2179   -0.4422 H   0  0  0  0  0
   -1.9777   -8.9003   -1.2560 H   0  0  0  0  0
   -5.7776   -9.3442   -2.5005 H   0  0  0  0  0
   -5.0244   -7.8834   -3.1091 H   0  0  0  0  0
   -2.8705   -9.0324   -3.3799 H   0  0  0  0  0
   -4.1601   -9.8323   -4.2450 H   0  0  0  0  0
   -3.1067  -10.7739   -1.5244 H   0  0  0  0  0
   -4.3756  -11.5469   -2.4706 H   0  0  0  0  0
   -1.4722  -11.1315   -3.3943 H   0  0  0  0  0
   -2.7314  -11.9357   -4.3341 H   0  0  0  0  0
   -2.9346  -13.5302   -2.5356 H   0  0  0  0  0
   -1.7436  -12.7965   -1.7018 H   0  0  0  0  0
   -9.3881   -7.2856    2.1164 H   0  0  0  0  0
   -8.5283   -8.8088    2.2158 H   0  0  0  0  0
  -10.8609   -6.7593   -0.2820 H   0  0  0  0  0
  -11.8265   -8.3723   -1.9355 H   0  0  0  0  0
  -11.5628  -11.0670   -2.6985 H   0  0  0  0  0
  -10.3332  -13.1413   -2.0819 H   0  0  0  0  0
   -8.7270  -13.1364   -0.2033 H   0  0  0  0  0
   -8.2972  -11.0684    1.0805 H   0  0  0  0  0
   -4.2511   -5.1067    4.7405 H   0  0  0  0  0
   -4.5968   -6.5046    3.7461 H   0  0  0  0  0
   -4.4441   -7.0875    6.3636 H   0  0  0  0  0
   -9.3077   -6.1267    6.2562 H   0  0  0  0  0
   -7.8739   -5.2278    4.5002 H   0  0  0  0  0
   -8.0738   -8.0582    8.9111 H   0  0  0  0  0
   -4.9597   -1.5377    1.3444 H   0  0  0  0  0
   -4.4599    1.5866   -0.3864 H   0  0  0  0  0
   -6.8022    0.8385   -0.7476 H   0  0  0  0  0
   -6.5144   -0.6520    0.1073 H   0  0  0  0  0
   -5.6212   -2.5601   -1.0533 H   0  0  0  0  0
   -4.8727   -3.5900   -3.1617 H   0  0  0  0  0
   -4.4615   -2.1857   -5.1593 H   0  0  0  0  0
   -4.7779    0.2765   -5.0344 H   0  0  0  0  0
   -5.4889    1.3317   -2.9197 H   0  0  0  0  0
   -6.0215    2.1756    1.2344 H   0  0  0  0  0
   -4.6118    1.8404    1.9714 H   0  0  0  0  0
    0.4780   -3.1800   -5.3516 H   0  0  0  0  0
   -0.2664   -4.7093   -7.6718 H   0  0  0  0  0
   -2.4000   -3.4678   -8.2079 H   0  0  0  0  0
   -2.3548   -2.7222   -6.6006 H   0  0  0  0  0
   -2.1327   -5.4620   -6.5369 H   0  0  0  0  0
   -0.1546   -2.6173   -8.9446 H   0  0  0  0  0
    0.4142   -1.1435   -6.3148 H   0  0  0  0  0
   -1.0770   -0.9532   -7.2716 H   0  0  0  0  0
    0.4928   -0.4783   -7.9332 H   0  0  0  0  0
    2.0018   -2.2521   -8.5656 H   0  0  0  0  0
    0.2421   -6.9852    1.8909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2 73  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 78  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 79  1  0  0  0
  7 64  1  0  0  0
  7  8  1  0  0  0
  7 80  1  0  0  0
  8  9  1  0  0  0
  8 81  1  0  0  0
  8 82  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 83  1  0  0  0
 11 84  1  0  0  0
 12 52  1  0  0  0
 12 13  1  0  0  0
 12 85  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 86  1  0  0  0
 16 43  1  0  0  0
 16 17  1  0  0  0
 16 87  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 88  1  0  0  0
 20 33  1  0  0  0
 20 21  1  0  0  0
 20 89  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 90  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 91  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 92  1  0  0  0
 28 29  1  0  0  0
 28 93  1  0  0  0
 28 94  1  0  0  0
 29 30  1  0  0  0
 29 95  1  0  0  0
 29 96  1  0  0  0
 30 31  1  0  0  0
 30 97  1  0  0  0
 30 98  1  0  0  0
 31 32  1  0  0  0
 31 99  1  0  0  0
 31100  1  0  0  0
 32101  1  0  0  0
 32102  1  0  0  0
 33 34  1  0  0  0
 33103  1  0  0  0
 33104  1  0  0  0
 34 42  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35105  1  0  0  0
 36 37  1  0  0  0
 36106  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38107  1  0  0  0
 39 40  2  0  0  0
 39108  1  0  0  0
 40 41  1  0  0  0
 40109  1  0  0  0
 41 42  2  0  0  0
 41110  1  0  0  0
 43 44  1  0  0  0
 43111  1  0  0  0
 43112  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45113  1  0  0  0
 46 47  2  0  0  0
 46 51  1  0  0  0
 47 48  1  0  0  0
 47 50  1  0  0  0
 48 49  2  0  0  0
 48114  1  0  0  0
 49115  1  0  0  0
 50116  1  0  0  0
 52 53  1  0  0  0
 52117  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 63  1  0  0  0
 55 56  1  0  0  0
 55118  1  0  0  0
 56 57  1  0  0  0
 56119  1  0  0  0
 56120  1  0  0  0
 57 58  2  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58121  1  0  0  0
 59 60  2  0  0  0
 59122  1  0  0  0
 60 61  1  0  0  0
 60123  1  0  0  0
 61 62  2  0  0  0
 61124  1  0  0  0
 62125  1  0  0  0
 63126  1  0  0  0
 63127  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66128  1  0  0  0
 67 70  1  0  0  0
 67 68  1  0  0  0
 67129  1  0  0  0
 68 69  1  0  0  0
 68130  1  0  0  0
 68131  1  0  0  0
 69132  1  0  0  0
 70 72  1  0  0  0
 70 71  1  0  0  0
 70133  1  0  0  0
 71134  1  0  0  0
 71135  1  0  0  0
 71136  1  0  0  0
 72137  1  0  0  0
 73138  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3144288

>  <PubChem CID>
90663876

>  <Formula>
C49H65IN10O11S2

>  <Molecular Weight>
1159.143000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)I)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC(=C(C=C4)O)[125I])NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@@H](CO)[C@@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C49H65IN10O11S2/c1-26(62)38(23-61)57-48(70)40-25-73-72-24-39(58-43(65)33(52)19-28-10-4-3-5-11-28)47(69)55-36(20-29-15-16-41(64)32(50)18-29)45(67)56-37(21-30-22-53-34-13-7-6-12-31(30)34)46(68)54-35(14-8-9-17-51)44(66)60-42(27(2)63)49(71)59-40/h3-7,10-13,15-16,18,22,26-27,33,35-40,42,53,61-64H,8-9,14,17,19-21,23-25,51-52H2,1-2H3,(H,54,68)(H,55,69)(H,56,67)(H,57,70)(H,58,65)(H,59,71)(H,60,66)/t26-,27-,33+,35+,36+,37-,38+,39+,40+,42+/m1/s1/i50-2

>  <InChI Key>
HAEDWNRNLYOMDG-JCCHYVADSA-N

