
 SA IV

116120  0  0  0  0  0  0  0  0999 V2000
    1.3348   -0.8633    0.9228 C   0  0  0  0  0
    2.6952   -0.2102    0.6453 C   0  0  0  0  0
    3.1702   -0.5789   -0.7869 C   0  0  0  0  0
    3.0078    0.4961   -1.9033 C   0  0  0  0  0
    3.7204    0.4657   -2.9135 O   0  0  0  0  0
    1.9595    1.3722   -1.8005 N   0  0  0  0  0
    1.6426    2.3955   -2.8062 C   0  0  0  0  0
    2.6601    3.5635   -2.7278 C   0  0  0  0  0
    2.3810    4.6449   -2.2183 O   0  0  0  0  0
    3.9023    3.2723   -3.2461 N   0  0  0  0  0
    5.0632    4.1569   -3.0675 C   0  0  0  0  0
    5.8481    3.5628   -1.8750 C   0  0  0  0  0
    5.2918    2.8472   -1.0341 O   0  0  0  0  0
    7.1929    3.8309   -1.7565 N   0  0  0  0  0
    8.0163    3.2706   -0.6567 C   0  0  0  0  0
    8.2784    1.7512   -0.8873 C   0  0  0  0  0
    9.3892    1.2404   -0.9359 O   0  0  0  0  0
    7.1148    1.0328   -0.9800 N   0  0  0  0  0
    6.9533   -0.4065   -1.1318 C   0  0  0  0  0
    5.6498   -0.6551   -0.2932 C   0  0  0  0  0
    5.5899   -0.3089    0.8876 O   0  0  0  0  0
    4.5400   -1.1258   -0.9611 N   0  0  0  0  0
    6.8588   -0.7793   -2.6178 C   0  0  0  0  0
    8.0893   -0.4620   -3.4730 C   0  0  0  0  0
    7.7420   -0.6160   -4.9586 C   0  0  0  0  0
    8.9162   -0.2603   -5.8683 C   0  0  0  0  0
    8.4835   -0.2736   -7.3376 C   0  0  0  0  0
    9.6504    0.0450   -8.2681 C   0  0  0  0  0
    9.1969    0.0535   -9.6544 N   0  0  0  0  0
    9.3451    4.0247   -0.4916 C   0  0  0  0  0
    9.1602    5.3737    0.1668 C   0  0  0  0  0
    9.0843    5.4626    1.5652 C   0  0  0  0  0
    8.8927    6.6963    2.1875 C   0  0  0  0  0
    8.7715    7.8522    1.4200 C   0  0  0  0  0
    8.8446    7.7750    0.0299 C   0  0  0  0  0
    9.0396    6.5419   -0.5962 C   0  0  0  0  0
    5.8797    4.2233   -4.3648 C   0  0  0  0  0
    5.0986    4.7774   -5.5197 C   0  0  0  0  0
    4.5140    4.0474   -6.5367 C   0  0  0  0  0
    3.8724    4.9165   -7.3761 N   0  0  0  0  0
    4.0329    6.2096   -6.9373 C   0  0  0  0  0
    3.5547    7.4096   -7.4773 C   0  0  0  0  0
    3.8727    8.5941   -6.8070 C   0  0  0  0  0
    4.6365    8.5757   -5.6431 C   0  0  0  0  0
    5.1047    7.3662   -5.1156 C   0  0  0  0  0
    4.8008    6.1562   -5.7736 C   0  0  0  0  0
    1.4901    1.8745   -4.2496 C   0  0  0  0  0
    0.4993    0.7133   -4.3888 C   0  0  0  0  0
    0.4821    0.1898   -5.8256 C   0  0  0  0  0
   -0.4455   -0.9271   -5.9533 N   0  0  0  0  0
    2.4656    1.1974    0.8049 O   0  0  0  0  0
    3.3817    1.8321    1.6969 C   0  0  0  0  0
    2.8644    3.2198    1.9819 C   0  0  0  0  0
    1.9920    3.4572    3.0535 C   0  0  0  0  0
    1.5095    4.7455    3.3059 C   0  0  0  0  0
    1.8849    5.8080    2.4846 C   0  0  0  0  0
    2.7346    5.5822    1.4067 C   0  0  0  0  0
    3.2151    4.2963    1.1575 C   0  0  0  0  0
    0.9756   -0.5846    1.9201 H   0  0  0  0  0
    1.3987   -1.9546    0.8713 H   0  0  0  0  0
    0.5777   -0.5193    0.2094 H   0  0  0  0  0
    3.3693   -0.5990    1.4138 H   0  0  0  0  0
    2.5516   -1.4169   -1.1377 H   0  0  0  0  0
    1.7175    1.6206   -0.8379 H   0  0  0  0  0
    0.6742    2.8078   -2.4966 H   0  0  0  0  0
    4.1010    2.2780   -3.3580 H   0  0  0  0  0
    4.7231    5.1548   -2.7682 H   0  0  0  0  0
    7.6638    4.4154   -2.4313 H   0  0  0  0  0
    7.4287    3.3435    0.2690 H   0  0  0  0  0
    6.2594    1.5522   -0.7649 H   0  0  0  0  0
    7.7877   -0.9278   -0.6508 H   0  0  0  0  0
    4.6868   -1.3836   -1.9280 H   0  0  0  0  0
    6.0170   -0.2401   -3.0632 H   0  0  0  0  0
    6.6371   -1.8502   -2.7107 H   0  0  0  0  0
    8.9176   -1.1249   -3.1997 H   0  0  0  0  0
    8.4201    0.5677   -3.3101 H   0  0  0  0  0
    6.8948    0.0403   -5.1968 H   0  0  0  0  0
    7.4165   -1.6440   -5.1587 H   0  0  0  0  0
    9.7327   -0.9747   -5.7108 H   0  0  0  0  0
    9.2989    0.7348   -5.6112 H   0  0  0  0  0
    7.6825    0.4627   -7.4851 H   0  0  0  0  0
    8.0655   -1.2568   -7.5867 H   0  0  0  0  0
   10.4443   -0.6998   -8.1492 H   0  0  0  0  0
   10.0718    1.0262   -8.0244 H   0  0  0  0  0
    8.8302   -0.8653   -9.9015 H   0  0  0  0  0
    9.9939    0.2168  -10.2689 H   0  0  0  0  0
    9.8411    4.1496   -1.4631 H   0  0  0  0  0
   10.0458    3.4460    0.1248 H   0  0  0  0  0
    9.1752    4.5697    2.1804 H   0  0  0  0  0
    8.8367    6.7541    3.2715 H   0  0  0  0  0
    8.6207    8.8120    1.9056 H   0  0  0  0  0
    8.7514    8.6788   -0.5662 H   0  0  0  0  0
    9.1008    6.5055   -1.6798 H   0  0  0  0  0
    6.2551    3.2238   -4.6225 H   0  0  0  0  0
    6.7649    4.8550   -4.2280 H   0  0  0  0  0
    4.4887    2.9819   -6.7245 H   0  0  0  0  0
    3.3500    4.6540   -8.2004 H   0  0  0  0  0
    2.9546    7.4268   -8.3806 H   0  0  0  0  0
    3.5137    9.5428   -7.1990 H   0  0  0  0  0
    4.8672    9.5084   -5.1343 H   0  0  0  0  0
    5.6912    7.3687   -4.2024 H   0  0  0  0  0
    2.4552    1.5635   -4.6645 H   0  0  0  0  0
    1.1595    2.7065   -4.8865 H   0  0  0  0  0
   -0.5025    1.0498   -4.0968 H   0  0  0  0  0
    0.7777   -0.1039   -3.7135 H   0  0  0  0  0
    1.4845   -0.1414   -6.1203 H   0  0  0  0  0
    0.1806    0.9868   -6.5145 H   0  0  0  0  0
   -0.1468   -1.6920   -5.3485 H   0  0  0  0  0
   -0.4087   -1.2892   -6.9054 H   0  0  0  0  0
    4.3746    1.8834    1.2422 H   0  0  0  0  0
    3.4587    1.2699    2.6351 H   0  0  0  0  0
    1.6804    2.6379    3.6957 H   0  0  0  0  0
    0.8359    4.9185    4.1389 H   0  0  0  0  0
    1.5060    6.8082    2.6762 H   0  0  0  0  0
    3.0159    6.3981    0.7471 H   0  0  0  0  0
    3.8594    4.1425    0.3002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  2 51  1  0  0  0
  2  3  1  0  0  0
  2 62  1  0  0  0
  3 22  1  0  0  0
  3  4  1  0  0  0
  3 63  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 64  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 65  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 66  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 67  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 68  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 69  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 71  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 72  1  0  0  0
 23 24  1  0  0  0
 23 73  1  0  0  0
 23 74  1  0  0  0
 24 25  1  0  0  0
 24 75  1  0  0  0
 24 76  1  0  0  0
 25 26  1  0  0  0
 25 77  1  0  0  0
 25 78  1  0  0  0
 26 27  1  0  0  0
 26 79  1  0  0  0
 26 80  1  0  0  0
 27 28  1  0  0  0
 27 81  1  0  0  0
 27 82  1  0  0  0
 28 29  1  0  0  0
 28 83  1  0  0  0
 28 84  1  0  0  0
 29 85  1  0  0  0
 29 86  1  0  0  0
 30 31  1  0  0  0
 30 87  1  0  0  0
 30 88  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 89  1  0  0  0
 33 34  2  0  0  0
 33 90  1  0  0  0
 34 35  1  0  0  0
 34 91  1  0  0  0
 35 36  2  0  0  0
 35 92  1  0  0  0
 36 93  1  0  0  0
 37 38  1  0  0  0
 37 94  1  0  0  0
 37 95  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 96  1  0  0  0
 40 41  1  0  0  0
 40 97  1  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 98  1  0  0  0
 43 44  2  0  0  0
 43 99  1  0  0  0
 44 45  1  0  0  0
 44100  1  0  0  0
 45 46  2  0  0  0
 45101  1  0  0  0
 47 48  1  0  0  0
 47102  1  0  0  0
 47103  1  0  0  0
 48 49  1  0  0  0
 48104  1  0  0  0
 48105  1  0  0  0
 49 50  1  0  0  0
 49106  1  0  0  0
 49107  1  0  0  0
 50108  1  0  0  0
 50109  1  0  0  0
 51 52  1  0  0  0
 52 53  1  0  0  0
 52110  1  0  0  0
 52111  1  0  0  0
 53 54  2  0  0  0
 53 58  1  0  0  0
 54 55  1  0  0  0
 54112  1  0  0  0
 55 56  2  0  0  0
 55113  1  0  0  0
 56 57  1  0  0  0
 56114  1  0  0  0
 57 58  2  0  0  0
 57115  1  0  0  0
 58116  1  0  0  0
M  END

>  <Chemical Name>
SA IV

>  <PubChem CID>
57339803

>  <Formula>
C44H58N8O6

>  <Molecular Weight>
794.998000

>  <IUPAC Name>
3-(6-aminohexyl)-12-(3-aminopropyl)-6-benzyl-9-(1H-indol-3-ylmethyl)-15-(1-phenylmethoxyethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCCCN)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCCCN)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCN)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C44H58N8O6/c1-29(58-28-31-17-8-5-9-18-31)39-44(57)49-36(22-14-24-46)40(53)51-38(26-32-27-47-34-20-12-11-19-33(32)34)43(56)50-37(25-30-15-6-4-7-16-30)42(55)48-35(41(54)52-39)21-10-2-3-13-23-45/h4-9,11-12,15-20,27,29,35-39,47H,2-3,10,13-14,21-26,28,45-46H2,1H3,(H,48,55)(H,49,57)(H,50,56)(H,51,53)(H,52,54)

>  <InChI Key>
MAQSHQBMZUYLRL-UHFFFAOYSA-N

