
 Aoct8,9,10

174176  0  0  0  0  0  0  0  0999 V2000
    3.6776   -3.3178   -8.7526 C   0  0  0  0  0
    4.0259   -3.1609   -7.2696 C   0  0  0  0  0
    3.5745   -4.4062   -6.4982 C   0  0  0  0  0
    5.5192   -2.8139   -7.0754 C   0  0  0  0  0
    5.8428   -2.5648   -5.5913 C   0  0  0  0  0
    6.0902   -3.4857   -4.8127 O   0  0  0  0  0
    5.8538   -1.2334   -5.2156 N   0  0  0  0  0
    6.4549   -0.8898   -3.9201 C   0  0  0  0  0
    7.9759   -1.1076   -4.0913 C   0  0  0  0  0
    8.5557   -0.8636   -5.1493 O   0  0  0  0  0
    8.5840   -1.6871   -3.0043 N   0  0  0  0  0
    9.9864   -2.1024   -3.0025 C   0  0  0  0  0
   10.7224   -1.1614   -2.0277 C   0  0  0  0  0
   10.1875   -0.8635   -0.9521 O   0  0  0  0  0
   11.9815   -0.7062   -2.3537 N   0  0  0  0  0
   12.7147    0.1165   -1.4104 C   0  0  0  0  0
   13.9587    0.5581   -2.1580 C   0  0  0  0  0
   14.2185   -0.6009   -3.1111 C   0  0  0  0  0
   12.8175   -1.0656   -3.5125 C   0  0  0  0  0
   12.3329   -0.3846   -4.8100 C   0  0  0  0  0
   11.8218    0.7299   -4.8308 O   0  0  0  0  0
   12.4045   -1.0889   -5.9933 N   0  0  0  0  0
   13.6219   -1.7116   -6.5500 C   0  0  0  0  0
   14.7348   -0.6818   -6.8329 C   0  0  0  0  0
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   13.0980    0.5868   -9.1017 S   0  0  0  0  0
   13.5127    2.3657   -9.2766 C   0  0  0  0  0
   14.8177    2.7371  -10.0019 C   0  0  0  0  0
   15.1528    1.9527  -11.2870 C   0  0  0  0  0
   16.3156    1.6690  -11.5745 O   0  0  0  0  0
   14.1129    1.7243  -12.1706 N   0  0  0  0  0
   14.2576    0.6976  -13.1983 C   0  0  0  0  0
   14.2220   -0.6793  -12.5391 C   0  0  0  0  0
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   12.0509   -5.0016  -12.1678 C   0  0  0  0  0
   10.8572   -4.2385  -11.5829 C   0  0  0  0  0
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   10.6996   -5.8762   -9.7963 O   0  0  0  0  0
    8.9827   -4.3916  -10.0872 N   0  0  0  0  0
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    7.1100   -3.7612   -8.7325 C   0  0  0  0  0
    6.9252   -2.8384   -9.5297 O   0  0  0  0  0
    6.4336   -3.8538   -7.5403 N   0  0  0  0  0
    7.3711   -6.1673   -9.5637 C   0  0  0  0  0
    6.4722   -6.8423   -8.5301 C   0  0  0  0  0
    5.8407   -8.1208   -9.0757 C   0  0  0  0  0
    4.9416   -8.6810   -8.0721 N   0  0  0  0  0
    3.7258   -8.2951   -8.0077 C   0  0  0  0  0
    3.0492   -7.3868   -8.7444 N   0  0  0  0  0
    2.9125   -8.8078   -7.0596 N   0  0  0  0  0
   14.8485    4.1614  -10.3507 N   0  0  0  0  0
   15.2776    5.1031   -9.4366 C   0  0  0  0  0
   15.4798    4.8439   -8.2521 O   0  0  0  0  0
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   14.0228    7.2123   -9.9331 C   0  0  0  0  0
   13.9386    8.5467  -10.6822 C   0  0  0  0  0
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   13.9693    9.6923  -12.8381 N   0  0  0  0  0
   12.8476   10.1028  -13.2797 C   0  0  0  0  0
   11.6247    9.5294  -13.2521 N   0  0  0  0  0
   12.7747   11.3097  -13.8814 N   0  0  0  0  0
   16.3963    7.2590   -9.2489 N   0  0  0  0  0
   17.4040    7.9597   -9.8654 C   0  0  0  0  0
   17.5236    8.0505  -11.0817 O   0  0  0  0  0
   18.3540    8.6216   -8.9083 C   0  0  0  0  0
   14.1491   -2.9115   -5.7461 C   0  0  0  0  0
   15.0782   -2.8414   -4.9483 O   0  0  0  0  0
   13.4572   -4.0783   -5.8999 N   0  0  0  0  0
   10.0508   -3.5624   -2.5181 C   0  0  0  0  0
   11.4559   -4.1445   -2.5921 C   0  0  0  0  0
   11.5360   -5.6055   -2.1653 C   0  0  0  0  0
   12.9417   -5.9837   -2.2636 N   0  0  0  0  0
   13.3012   -7.1451   -1.8766 C   0  0  0  0  0
   14.6059   -7.4874   -1.9118 N   0  0  0  0  0
   12.5610   -8.1649   -1.3938 N   0  0  0  0  0
    6.1232    0.5571   -3.5400 C   0  0  0  0  0
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    7.5678    2.0566   -2.1204 C   0  0  0  0  0
    8.0714    2.4703   -0.8873 C   0  0  0  0  0
    7.6733    1.8187    0.2715 C   0  0  0  0  0
    6.7626    0.7686    0.2207 C   0  0  0  0  0
    6.2457    0.3636   -1.0129 C   0  0  0  0  0
    8.2007    2.2452    1.4543 O   0  0  0  0  0
    4.1717   -4.1890   -9.1948 H   0  0  0  0  0
    3.9752   -2.4294   -9.3192 H   0  0  0  0  0
    2.5979   -3.4479   -8.8834 H   0  0  0  0  0
    3.4369   -2.3175   -6.8844 H   0  0  0  0  0
    2.5260   -4.6374   -6.7156 H   0  0  0  0  0
    3.6499   -4.2527   -5.4175 H   0  0  0  0  0
    4.1702   -5.2851   -6.7567 H   0  0  0  0  0
    5.7389   -1.8940   -7.6311 H   0  0  0  0  0
    6.0738   -0.5848   -5.9644 H   0  0  0  0  0
    6.0687   -1.5920   -3.1714 H   0  0  0  0  0
    8.1694   -1.5468   -2.0878 H   0  0  0  0  0
   10.3815   -2.0217   -4.0158 H   0  0  0  0  0
   12.1046    0.9564   -1.0650 H   0  0  0  0  0
   12.9714   -0.5111   -0.5488 H   0  0  0  0  0
   14.8016    0.7533   -1.4890 H   0  0  0  0  0
   13.7543    1.4710   -2.7287 H   0  0  0  0  0
   14.8520   -0.3016   -3.9486 H   0  0  0  0  0
   14.7288   -1.4054   -2.5654 H   0  0  0  0  0
   12.7858   -2.1416   -3.6492 H   0  0  0  0  0
   11.9071   -0.5494   -6.6968 H   0  0  0  0  0
   13.2788   -2.1519   -7.4967 H   0  0  0  0  0
   15.7181   -1.0599   -6.5385 H   0  0  0  0  0
   14.5802    0.2650   -6.3067 H   0  0  0  0  0
   13.5007    2.8094   -8.2747 H   0  0  0  0  0
   12.6621    2.8132   -9.8062 H   0  0  0  0  0
   15.6485    2.5493   -9.3093 H   0  0  0  0  0
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   15.1984    0.8450  -13.7393 H   0  0  0  0  0
   13.4257    0.8280  -13.8971 H   0  0  0  0  0
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   15.1882   -0.8879  -12.0631 H   0  0  0  0  0
   14.5971   -1.9995  -14.2255 H   0  0  0  0  0
   12.8944   -1.5974  -13.9593 H   0  0  0  0  0
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   14.6591   -3.5217  -12.3713 H   0  0  0  0  0
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   11.1600   -3.2485  -11.2251 H   0  0  0  0  0
    8.6291   -3.5947  -10.6111 H   0  0  0  0  0
    8.6953   -5.1386   -8.1589 H   0  0  0  0  0
    6.6983   -4.5576   -6.8561 H   0  0  0  0  0
    6.7695   -5.9041  -10.4437 H   0  0  0  0  0
    8.1160   -6.8960   -9.9078 H   0  0  0  0  0
    5.6683   -6.1617   -8.2431 H   0  0  0  0  0
    7.0435   -7.0684   -7.6217 H   0  0  0  0  0
    5.3361   -7.9409  -10.0315 H   0  0  0  0  0
    6.6245   -8.8583   -9.2828 H   0  0  0  0  0
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    3.4585   -9.3652   -6.4089 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Aoct8,9,10

>  <PubChem CID>
57340386

>  <Formula>
C53H89N19O11S2

>  <Molecular Weight>
1232.537000

>  <IUPAC Name>
24-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3,12-bis[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,23,31-heptaoxo-9-propan-2-yl-26,27-dithia-1,4,7,10,13,22,30-heptazabicyclo[30.3.0]pentatriacontane-29-carboxamide

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NCCCCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NCCCCCCCC(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C)C(=O)N)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C53H89N19O11S2/c1-30(2)42-49(82)68-37(27-32-18-20-33(74)21-19-32)47(80)67-36(15-11-25-64-53(59)60)50(83)72-26-12-16-40(72)48(81)69-38(43(54)76)28-84-85-29-39(70-45(78)34(65-31(3)73)13-9-23-62-51(55)56)44(77)61-22-8-6-4-5-7-17-41(75)66-35(46(79)71-42)14-10-24-63-52(57)58/h18-21,30,34-40,42,74H,4-17,22-29H2,1-3H3,(H2,54,76)(H,61,77)(H,65,73)(H,66,75)(H,67,80)(H,68,82)(H,69,81)(H,70,78)(H,71,79)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)

>  <InChI Key>
GFGHDHZBDQPAKP-UHFFFAOYSA-N

