
 Setmelanotide

146150  0  0  0  0  0  0  0  0999 V2000
    0.3773    5.3215    6.0386 C   0  0  0  0  0
    1.0920    6.3315    5.1447 C   0  0  0  0  0
    1.1567    5.7650    3.7153 C   0  0  0  0  0
    0.3522    6.0754    2.8371 O   0  0  0  0  0
    2.1788    4.8594    3.4978 N   0  0  0  0  0
    2.4394    4.2271    2.1825 C   0  0  0  0  0
    3.1440    5.2760    1.2933 C   0  0  0  0  0
    4.3278    5.2278    0.9688 O   0  0  0  0  0
    2.3429    6.3578    0.9848 N   0  0  0  0  0
    2.8894    7.6060    0.4536 C   0  0  0  0  0
    3.7793    8.2215    1.5641 C   0  0  0  0  0
    3.3679    8.9530    2.4628 O   0  0  0  0  0
    5.0651    7.7204    1.5394 N   0  0  0  0  0
    6.1360    8.1613    2.4157 C   0  0  0  0  0
    6.0116    7.5412    3.8302 C   0  0  0  0  0
    6.7272    6.6357    4.2551 O   0  0  0  0  0
    5.0634    8.1470    4.6355 N   0  0  0  0  0
    5.5647    8.7228    5.8992 C   0  0  0  0  0
    5.5488   10.2591    5.6558 C   0  0  0  0  0
    5.8591   10.7327    4.5577 O   0  0  0  0  0
    5.2207   11.0835    6.6952 N   0  0  0  0  0
    5.1573   12.5399    6.5459 C   0  0  0  0  0
    4.1114   13.1479    7.4901 C   0  0  0  0  0
    2.4629   13.3720    6.6922 S   0  0  0  0  0
    1.9945   11.5380    5.8893 S   0  0  0  0  0
    0.6763   10.9041    7.0031 C   0  0  0  0  0
   -0.1533    9.7970    6.2998 C   0  0  0  0  0
    0.6621    8.4895    6.2468 C   0  0  0  0  0
    1.3865    8.1526    7.1842 O   0  0  0  0  0
    0.4385    7.6413    5.1860 N   0  0  0  0  0
   -0.7177   10.2776    5.0267 N   0  0  0  0  0
   -1.7111   11.2468    5.1109 C   0  0  0  0  0
   -2.3231   11.4584    6.1581 O   0  0  0  0  0
   -1.8899   12.1698    3.8901 C   0  0  0  0  0
   -0.6597   13.0674    3.7113 C   0  0  0  0  0
   -0.9573   14.2762    2.8219 C   0  0  0  0  0
    0.2668   15.1789    2.6782 C   0  0  0  0  0
   -0.0731   16.3207    1.8374 N   0  0  0  0  0
   -0.5283   17.3942    2.3564 C   0  0  0  0  0
   -0.8619   18.4320    1.5582 N   0  0  0  0  0
   -0.7823   17.7120    3.6450 N   0  0  0  0  0
   -2.1537   11.3872    2.6914 N   0  0  0  0  0
   -3.3511   11.2641    2.0518 C   0  0  0  0  0
   -3.4783   10.4050    1.1827 O   0  0  0  0  0
   -4.4724   12.1958    2.4229 C   0  0  0  0  0
    6.5678   13.0669    6.8468 C   0  0  0  0  0
    6.9162   13.5423    7.9222 O   0  0  0  0  0
    7.4654   12.8862    5.8280 N   0  0  0  0  0
    4.7789    8.1952    7.1064 C   0  0  0  0  0
    5.3985    8.5462    8.4358 C   0  0  0  0  0
    6.7165    8.3705    8.8138 C   0  0  0  0  0
    6.9007    8.9619   10.0360 N   0  0  0  0  0
    5.7244    9.5207   10.4746 C   0  0  0  0  0
    5.4535   10.2706   11.6260 C   0  0  0  0  0
    4.1404   10.7094   11.8218 C   0  0  0  0  0
    3.1363   10.3900   10.9131 C   0  0  0  0  0
    3.4281    9.6399    9.7694 C   0  0  0  0  0
    4.7485    9.2122    9.5286 C   0  0  0  0  0
    7.4876    7.7985    1.7841 C   0  0  0  0  0
    8.6582    8.4736    2.5026 C   0  0  0  0  0
    9.9965    8.0320    1.9182 C   0  0  0  0  0
   11.0802    8.6961    2.6365 N   0  0  0  0  0
   11.5939    8.1334    3.6620 C   0  0  0  0  0
   11.2888    6.9655    4.2684 N   0  0  0  0  0
   12.6166    8.7344    4.3078 N   0  0  0  0  0
    1.7448    8.5477    0.0567 C   0  0  0  0  0
    2.1998    9.8578   -0.5375 C   0  0  0  0  0
    2.8071    9.9031   -1.7990 C   0  0  0  0  0
    3.2248   11.1217   -2.3367 C   0  0  0  0  0
    3.0341   12.3040   -1.6235 C   0  0  0  0  0
    2.4279   12.2704   -0.3701 C   0  0  0  0  0
    2.0154   11.0533    0.1717 C   0  0  0  0  0
    3.2962    2.9653    2.3880 C   0  0  0  0  0
    3.6219    2.2101    1.1446 C   0  0  0  0  0
    4.7930    2.1289    0.4179 C   0  0  0  0  0
    4.6516    1.2820   -0.6480 N   0  0  0  0  0
    3.4164    0.8462   -0.5822 C   0  0  0  0  0
    2.7517    1.3763    0.4879 N   0  0  0  0  0
   -0.6578    5.1730    5.7104 H   0  0  0  0  0
    0.3500    5.6573    7.0800 H   0  0  0  0  0
    0.8760    4.3468    6.0114 H   0  0  0  0  0
    2.1212    6.4644    5.5013 H   0  0  0  0  0
    2.9703    4.9072    4.1334 H   0  0  0  0  0
    1.4794    3.9710    1.7177 H   0  0  0  0  0
    1.4295    6.4017    1.4397 H   0  0  0  0  0
    3.5150    7.3647   -0.4146 H   0  0  0  0  0
    5.1746    6.8033    1.0985 H   0  0  0  0  0
    6.0578    9.2502    2.5034 H   0  0  0  0  0
    4.4380    8.7678    4.1117 H   0  0  0  0  0
    6.6250    8.4595    6.0069 H   0  0  0  0  0
    5.3378   10.7461    7.6419 H   0  0  0  0  0
    4.9361   12.8008    5.5030 H   0  0  0  0  0
    4.4133   14.1526    7.8045 H   0  0  0  0  0
    3.9815   12.5523    8.4000 H   0  0  0  0  0
    1.1303   10.5432    7.9274 H   0  0  0  0  0
    0.0209   11.7415    7.2630 H   0  0  0  0  0
   -1.0036    9.5556    6.9526 H   0  0  0  0  0
   -0.2945    7.8453    4.5132 H   0  0  0  0  0
   -0.0658   10.3456    4.2533 H   0  0  0  0  0
   -2.7557   12.7981    4.1214 H   0  0  0  0  0
   -0.3325   13.4321    4.6926 H   0  0  0  0  0
    0.1743   12.4963    3.2848 H   0  0  0  0  0
   -1.2839   13.9440    1.8289 H   0  0  0  0  0
   -1.7889   14.8488    3.2510 H   0  0  0  0  0
    0.6622   15.4761    3.6555 H   0  0  0  0  0
    1.0742   14.6236    2.1866 H   0  0  0  0  0
   -0.8266   18.1371    0.5867 H   0  0  0  0  0
   -1.7742   18.8101    1.7812 H   0  0  0  0  0
   -0.5748   18.6839    3.8448 H   0  0  0  0  0
   -0.3469   17.1051    4.3264 H   0  0  0  0  0
   -1.4764   10.6995    2.3868 H   0  0  0  0  0
   -4.8253   11.9724    3.4329 H   0  0  0  0  0
   -5.3044   12.0611    1.7254 H   0  0  0  0  0
   -4.1404   13.2355    2.3548 H   0  0  0  0  0
    7.2284   12.2973    5.0307 H   0  0  0  0  0
    8.4365   13.1181    5.9832 H   0  0  0  0  0
    4.6967    7.1022    7.0485 H   0  0  0  0  0
    3.7619    8.5904    7.0591 H   0  0  0  0  0
    7.5514    7.9073    8.3035 H   0  0  0  0  0
    7.7781    9.0110   10.5360 H   0  0  0  0  0
    6.2316   10.5151   12.3420 H   0  0  0  0  0
    3.8996   11.3015   12.7020 H   0  0  0  0  0
    2.1175   10.7259   11.0901 H   0  0  0  0  0
    2.6388    9.3861    9.0713 H   0  0  0  0  0
    7.4939    8.1064    0.7304 H   0  0  0  0  0
    7.6244    6.7089    1.7878 H   0  0  0  0  0
    8.5609    9.5633    2.4218 H   0  0  0  0  0
    8.6373    8.2425    3.5733 H   0  0  0  0  0
   10.0536    8.3282    0.8645 H   0  0  0  0  0
   10.0964    6.9401    1.9299 H   0  0  0  0  0
   11.3884    7.0163    5.2750 H   0  0  0  0  0
   10.3826    6.5864    4.0189 H   0  0  0  0  0
   12.9376    9.5270    3.7590 H   0  0  0  0  0
   13.3821    8.0948    4.4819 H   0  0  0  0  0
    1.0951    8.0480   -0.6750 H   0  0  0  0  0
    1.1005    8.7412    0.9256 H   0  0  0  0  0
    2.9557    8.9931   -2.3761 H   0  0  0  0  0
    3.6969   11.1505   -3.3154 H   0  0  0  0  0
    3.3565   13.2528   -2.0440 H   0  0  0  0  0
    2.2775   13.1925    0.1860 H   0  0  0  0  0
    1.5554   11.0451    1.1568 H   0  0  0  0  0
    2.7787    2.2901    3.0825 H   0  0  0  0  0
    4.2361    3.2381    2.8881 H   0  0  0  0  0
    5.7302    2.6380    0.6109 H   0  0  0  0  0
    2.9551    0.1518   -1.2714 H   0  0  0  0  0
    1.7955    1.1708    0.7420 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 82  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 83  1  0  0  0
  6 73  1  0  0  0
  6  7  1  0  0  0
  6 84  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
 10 66  1  0  0  0
 10 11  1  0  0  0
 10 86  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 87  1  0  0  0
 14 59  1  0  0  0
 14 15  1  0  0  0
 14 88  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 18 49  1  0  0  0
 18 19  1  0  0  0
 18 90  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 91  1  0  0  0
 22 46  1  0  0  0
 22 23  1  0  0  0
 22 92  1  0  0  0
 23 24  1  0  0  0
 23 93  1  0  0  0
 23 94  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 95  1  0  0  0
 26 96  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 97  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 98  1  0  0  0
 31 32  1  0  0  0
 31 99  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 42  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 35 36  1  0  0  0
 35101  1  0  0  0
 35102  1  0  0  0
 36 37  1  0  0  0
 36103  1  0  0  0
 36104  1  0  0  0
 37 38  1  0  0  0
 37105  1  0  0  0
 37106  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40107  1  0  0  0
 40108  1  0  0  0
 41109  1  0  0  0
 41110  1  0  0  0
 42 43  1  0  0  0
 42111  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45112  1  0  0  0
 45113  1  0  0  0
 45114  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48115  1  0  0  0
 48116  1  0  0  0
 49 50  1  0  0  0
 49117  1  0  0  0
 49118  1  0  0  0
 50 58  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51119  1  0  0  0
 52 53  1  0  0  0
 52120  1  0  0  0
 53 58  1  0  0  0
 53 54  2  0  0  0
 54 55  1  0  0  0
 54121  1  0  0  0
 55 56  2  0  0  0
 55122  1  0  0  0
 56 57  1  0  0  0
 56123  1  0  0  0
 57 58  2  0  0  0
 57124  1  0  0  0
 59 60  1  0  0  0
 59125  1  0  0  0
 59126  1  0  0  0
 60 61  1  0  0  0
 60127  1  0  0  0
 60128  1  0  0  0
 61 62  1  0  0  0
 61129  1  0  0  0
 61130  1  0  0  0
 62 63  2  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64131  1  0  0  0
 64132  1  0  0  0
 65133  1  0  0  0
 65134  1  0  0  0
 66 67  1  0  0  0
 66135  1  0  0  0
 66136  1  0  0  0
 67 68  2  0  0  0
 67 72  1  0  0  0
 68 69  1  0  0  0
 68137  1  0  0  0
 69 70  2  0  0  0
 69138  1  0  0  0
 70 71  1  0  0  0
 70139  1  0  0  0
 71 72  2  0  0  0
 71140  1  0  0  0
 72141  1  0  0  0
 73 74  1  0  0  0
 73142  1  0  0  0
 73143  1  0  0  0
 74 75  2  0  0  0
 74 78  1  0  0  0
 75 76  1  0  0  0
 75144  1  0  0  0
 76 77  2  0  0  0
 77 78  1  0  0  0
 77145  1  0  0  0
 78146  1  0  0  0
M  END

>  <Chemical Name>
Setmelanotide

>  <PubChem CID>
11993702

>  <Formula>
C49H68N18O9S2

>  <Molecular Weight>
1117.320000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R,22R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5

>  <Isomeric SMILES>
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)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5

>  <InChI Std. ID>
InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1

>  <InChI Key>
HDHDTKMUACZDAA-PHNIDTBTSA-N

