
 cycloantagonist SA

109113  0  0  0  0  0  0  0  0999 V2000
    3.1074   -4.4477   -0.5315 C   0  0  0  0  0
    3.3255   -5.3372   -1.7580 C   0  0  0  0  0
    3.6755   -6.8009   -1.3729 C   0  0  0  0  0
    2.6272   -7.5265   -0.4927 C   0  0  0  0  0
    2.3964   -7.1078    0.6524 O   0  0  0  0  0
    1.9068   -8.6200   -0.8452 N   0  0  0  0  0
    1.6078   -9.2621   -2.1059 C   0  0  0  0  0
    0.8053   -8.3568   -3.0311 C   0  0  0  0  0
    0.4247   -9.0895   -4.3102 C   0  0  0  0  0
   -0.1044   -8.1294   -5.3818 C   0  0  0  0  0
   -0.4687   -8.8162   -6.7068 C   0  0  0  0  0
    0.7098   -9.1252   -7.6480 C   0  0  0  0  0
    1.7145   -9.9452   -6.9901 N   0  0  0  0  0
    2.6183  -10.6726   -7.9083 C   0  0  0  0  0
    4.0100  -10.6775   -7.2223 C   0  0  0  0  0
    4.4951  -11.6474   -6.6479 O   0  0  0  0  0
    4.6533   -9.4461   -7.2678 N   0  0  0  0  0
    6.1153   -9.4088   -7.1483 C   0  0  0  0  0
    6.6198   -9.4483   -5.6968 C   0  0  0  0  0
    7.7680   -9.8039   -5.4304 O   0  0  0  0  0
    5.7992   -8.8519   -4.7599 N   0  0  0  0  0
    6.2612   -8.6996   -3.3851 C   0  0  0  0  0
    5.6303   -7.4750   -2.7032 C   0  0  0  0  0
    6.3145   -6.5588   -2.2500 O   0  0  0  0  0
    4.2688   -7.5521   -2.4837 N   0  0  0  0  0
    6.0039   -9.9776   -2.5621 C   0  0  0  0  0
    6.4916   -9.8575   -1.1110 C   0  0  0  0  0
    6.1637  -11.1126   -0.3005 C   0  0  0  0  0
    6.6018  -10.9571    1.1559 C   0  0  0  0  0
    6.2848  -12.1640    1.9104 N   0  0  0  0  0
    6.7200   -8.1510   -7.7955 C   0  0  0  0  0
    6.3335   -7.8928   -9.2277 C   0  0  0  0  0
    6.0919   -6.6358   -9.7537 C   0  0  0  0  0
    5.7747   -6.7683  -11.0762 N   0  0  0  0  0
    5.7844   -8.0942  -11.4349 C   0  0  0  0  0
    5.4982   -8.6881  -12.6710 C   0  0  0  0  0
    5.6170  -10.0754  -12.7701 C   0  0  0  0  0
    6.0251  -10.8325  -11.6789 C   0  0  0  0  0
    6.3049  -10.2234  -10.4508 C   0  0  0  0  0
    6.1698   -8.8259  -10.3086 C   0  0  0  0  0
    2.0733  -12.1007   -8.1215 C   0  0  0  0  0
    2.8510  -12.9678   -9.0803 C   0  0  0  0  0
    3.4908  -14.1239   -8.6095 C   0  0  0  0  0
    4.1794  -14.9633   -9.4842 C   0  0  0  0  0
    4.2337  -14.6576  -10.8410 C   0  0  0  0  0
    3.5986  -13.5132  -11.3212 C   0  0  0  0  0
    2.9117  -12.6688  -10.4461 C   0  0  0  0  0
    2.1586   -5.3038   -2.5907 O   0  0  0  0  0
    1.9900   -4.2591   -3.4606 C   0  0  0  0  0
    2.9246   -3.2665   -3.7619 C   0  0  0  0  0
    2.6215   -2.2661   -4.6923 C   0  0  0  0  0
    1.3813   -2.2471   -5.3248 C   0  0  0  0  0
    0.4398   -3.2278   -5.0251 C   0  0  0  0  0
    0.7459   -4.2285   -4.0988 C   0  0  0  0  0
    3.9416   -4.5301    0.1722 H   0  0  0  0  0
    3.0186   -3.3964   -0.8234 H   0  0  0  0  0
    2.1745   -4.6951   -0.0158 H   0  0  0  0  0
    4.1959   -4.9635   -2.3065 H   0  0  0  0  0
    4.5097   -6.7113   -0.6586 H   0  0  0  0  0
    1.3052   -8.8928   -0.0755 H   0  0  0  0  0
    1.0211  -10.1570   -1.8647 H   0  0  0  0  0
    2.5290   -9.6222   -2.5671 H   0  0  0  0  0
    1.4062   -7.4841   -3.2893 H   0  0  0  0  0
   -0.0950   -7.9928   -2.5224 H   0  0  0  0  0
   -0.3257   -9.8585   -4.0913 H   0  0  0  0  0
    1.3207   -9.6045   -4.6549 H   0  0  0  0  0
    0.6208   -7.3286   -5.5687 H   0  0  0  0  0
   -1.0088   -7.6487   -4.9871 H   0  0  0  0  0
   -1.1536   -8.1539   -7.2519 H   0  0  0  0  0
   -1.0295   -9.7368   -6.5018 H   0  0  0  0  0
    0.3079   -9.6294   -8.5345 H   0  0  0  0  0
    1.1697   -8.1870   -7.9790 H   0  0  0  0  0
    1.2577  -10.6373   -6.3951 H   0  0  0  0  0
    2.7229  -10.1472   -8.8663 H   0  0  0  0  0
    4.2259   -8.7580   -7.8782 H   0  0  0  0  0
    6.5092  -10.3148   -7.6170 H   0  0  0  0  0
    4.8379   -8.6740   -5.0285 H   0  0  0  0  0
    7.3430   -8.5140   -3.4102 H   0  0  0  0  0
    3.7282   -8.2351   -2.9840 H   0  0  0  0  0
    6.5091  -10.8265   -3.0396 H   0  0  0  0  0
    4.9340  -10.2197   -2.5684 H   0  0  0  0  0
    6.0217   -8.9977   -0.6203 H   0  0  0  0  0
    7.5738   -9.6803   -1.1018 H   0  0  0  0  0
    6.6604  -11.9801   -0.7515 H   0  0  0  0  0
    5.0828  -11.2987   -0.3415 H   0  0  0  0  0
    6.0944  -10.1009    1.6148 H   0  0  0  0  0
    7.6800  -10.7729    1.2095 H   0  0  0  0  0
    5.2810  -12.3356    1.8795 H   0  0  0  0  0
    6.5187  -12.0174    2.8917 H   0  0  0  0  0
    7.8155   -8.1951   -7.7391 H   0  0  0  0  0
    6.4238   -7.2740   -7.2011 H   0  0  0  0  0
    6.1350   -5.6550   -9.2974 H   0  0  0  0  0
    5.5711   -6.0058  -11.7077 H   0  0  0  0  0
    5.2001   -8.0953  -13.5297 H   0  0  0  0  0
    5.4017  -10.5682  -13.7149 H   0  0  0  0  0
    6.1316  -11.9106  -11.7716 H   0  0  0  0  0
    6.6302  -10.8520   -9.6289 H   0  0  0  0  0
    1.0422  -12.0483   -8.4983 H   0  0  0  0  0
    2.0017  -12.6153   -7.1528 H   0  0  0  0  0
    3.4619  -14.3760   -7.5506 H   0  0  0  0  0
    4.6718  -15.8541   -9.1030 H   0  0  0  0  0
    4.7714  -15.3113  -11.5222 H   0  0  0  0  0
    3.6422  -13.2752  -12.3806 H   0  0  0  0  0
    2.4208  -11.7838  -10.8431 H   0  0  0  0  0
    3.9037   -3.2285   -3.2977 H   0  0  0  0  0
    3.3591   -1.5001   -4.9199 H   0  0  0  0  0
    1.1500   -1.4670   -6.0453 H   0  0  0  0  0
   -0.5331   -3.2131   -5.5089 H   0  0  0  0  0
    0.0029   -4.9872   -3.8670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  2 48  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 59  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 60  1  0  0  0
  7  8  1  0  0  0
  7 61  1  0  0  0
  7 62  1  0  0  0
  8  9  1  0  0  0
  8 63  1  0  0  0
  8 64  1  0  0  0
  9 10  1  0  0  0
  9 65  1  0  0  0
  9 66  1  0  0  0
 10 11  1  0  0  0
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 12 13  1  0  0  0
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 12 72  1  0  0  0
 13 14  1  0  0  0
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 14 41  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 18 31  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 22 26  1  0  0  0
 22 23  1  0  0  0
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 26 27  1  0  0  0
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 30 89  1  0  0  0
 31 32  1  0  0  0
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 41 42  1  0  0  0
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 52107  1  0  0  0
 53 54  2  0  0  0
 53108  1  0  0  0
 54109  1  0  0  0
M  END

>  <Chemical Name>
cycloantagonist SA

>  <PubChem CID>
57339675

>  <Formula>
C42H55N7O5

>  <Molecular Weight>
737.946000

>  <IUPAC Name>
(3S,6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenoxyethyl]-1,4,7,10,13-pentazacyclononadecane-2,5,8,11-tetrone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1C(=O)NCCCCCCNC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OC5=CC=CC=C5

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)NCCCCCCN[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C42H55N7O5/c1-29(54-32-18-8-5-9-19-32)38-42(53)45-25-15-3-2-14-24-44-36(26-30-16-6-4-7-17-30)40(51)48-37(27-31-28-46-34-21-11-10-20-33(31)34)41(52)47-35(39(50)49-38)22-12-13-23-43/h4-11,16-21,28-29,35-38,44,46H,2-3,12-15,22-27,43H2,1H3,(H,45,53)(H,47,52)(H,48,51)(H,49,50)/t29-,35+,36+,37-,38+/m1/s1

>  <InChI Key>
UYLQYUAFNNCEIJ-GGMHJNBLSA-N

