
 Secrepan

434435  0  0  0  0  0  0  0  0999 V2000
   19.2867   16.9286   21.1352 C   0  0  0  0  0
   18.0920   17.2291   20.2191 C   0  0  0  0  0
   16.8350   16.6186   20.8370 C   0  0  0  0  0
   18.0158   18.7574   19.9873 C   0  0  0  0  0
   16.8689   19.2659   19.0928 C   0  0  0  0  0
   15.5890   19.4412   19.9332 C   0  0  0  0  0
   14.6812   18.6049   19.8436 O   0  0  0  0  0
   15.3986   20.3972   20.8808 N   0  0  0  0  0
   15.8967   21.7613   21.1880 C   0  0  0  0  0
   17.3381   21.9776   21.7173 C   0  0  0  0  0
   18.4651   22.1228   20.6951 C   0  0  0  0  0
   17.3857   23.2562   22.5801 C   0  0  0  0  0
   15.3940   22.7614   20.1446 C   0  0  0  0  0
   15.3890   22.5869   18.9363 O   0  0  0  0  0
   14.8500   23.8721   20.6770 O   0  0  0  0  0
   17.1267   20.5451   18.4298 N   0  0  0  0  0
   17.9746   20.9357   17.4539 C   0  0  0  0  0
   17.8719   22.0968   17.0493 O   0  0  0  0  0
   19.0105   20.0001   16.8489 C   0  0  0  0  0
   18.7876   19.9872   15.4093 N   0  0  0  0  0
   19.1096   20.9320   14.4825 C   0  0  0  0  0
   18.3574   21.0212   13.5042 O   0  0  0  0  0
   20.3325   21.8755   14.5857 C   0  0  0  0  0
   20.0813   23.1688   15.3643 C   0  0  0  0  0
   21.0488   24.2709   14.9181 C   0  0  0  0  0
   20.8365   25.5456   15.6975 C   0  0  0  0  0
   20.1551   26.4794   15.2933 O   0  0  0  0  0
   21.4411   25.5900   16.9179 N   0  0  0  0  0
   21.5266   21.1941   15.0775 N   0  0  0  0  0
   22.4258   20.4240   14.4128 C   0  0  0  0  0
   23.1528   19.7037   15.1055 O   0  0  0  0  0
   22.5233   20.3658   12.8699 C   0  0  0  0  0
   21.3552   19.5653   12.2751 C   0  0  0  0  0
   21.6408   18.9981   10.8697 C   0  0  0  0  0
   22.6304   17.8322   10.9132 C   0  0  0  0  0
   20.3313   18.5324   10.2267 C   0  0  0  0  0
   22.6172   21.6916   12.2531 N   0  0  0  0  0
   23.6735   22.5200   12.0528 C   0  0  0  0  0
   23.4130   23.6936   11.7667 O   0  0  0  0  0
   25.1428   22.0755   12.2046 C   0  0  0  0  0
   25.5167   21.8381   13.6729 C   0  0  0  0  0
   27.0258   21.9900   13.9593 C   0  0  0  0  0
   27.4842   23.4494   13.8902 C   0  0  0  0  0
   27.3480   21.4269   15.3464 C   0  0  0  0  0
   25.4193   20.9021   11.3763 N   0  0  0  0  0
   25.8001   20.8159   10.0754 C   0  0  0  0  0
   25.7231   19.7076    9.5329 O   0  0  0  0  0
   26.3864   22.0082    9.3011 C   0  0  0  0  0
   25.3799   23.1084    8.9499 C   0  0  0  0  0
   25.9630   24.0509    7.8865 C   0  0  0  0  0
   24.9004   24.9504    7.2584 C   0  0  0  0  0
   25.5146   25.9122    6.3616 N   0  0  0  0  0
   26.1270   25.6128    5.1959 C   0  0  0  0  0
   26.0921   24.5237    4.5249 N   0  0  0  0  0
   26.8507   26.6492    4.7345 N   0  0  0  0  0
   27.5613   22.5207   10.0039 N   0  0  0  0  0
   28.8229   22.0246   10.1217 C   0  0  0  0  0
   29.5561   22.5909   10.9398 O   0  0  0  0  0
   29.3262   20.7491    9.3945 C   0  0  0  0  0
   29.1522   19.5523   10.3424 C   0  0  0  0  0
   29.8085   18.2788    9.8134 C   0  0  0  0  0
   29.5553   17.1253   10.7536 C   0  0  0  0  0
   30.3922   16.7025   11.5411 O   0  0  0  0  0
   28.2992   16.5987   10.7011 N   0  0  0  0  0
   28.6974   20.4850    8.1056 N   0  0  0  0  0
   28.8799   21.0510    6.8831 C   0  0  0  0  0
   28.0893   20.7109    5.9971 O   0  0  0  0  0
   30.0536   21.9992    6.5470 C   0  0  0  0  0
   30.2051   23.1986    7.4885 C   0  0  0  0  0
   30.9539   24.3947    6.8656 C   0  0  0  0  0
   30.0773   25.1609    5.8726 C   0  0  0  0  0
   31.4149   25.3509    7.9703 C   0  0  0  0  0
   31.2700   21.1908    6.4884 N   0  0  0  0  0
   31.7670   20.4883    5.4316 C   0  0  0  0  0
   32.4153   19.4711    5.6943 O   0  0  0  0  0
   31.5215   20.8965    3.9606 C   0  0  0  0  0
   30.1208   20.5078    3.4728 C   0  0  0  0  0
   30.0877   20.3227    1.9523 C   0  0  0  0  0
   28.6715   20.0305    1.4563 C   0  0  0  0  0
   28.6838   19.7502    0.0328 N   0  0  0  0  0
   29.0890   18.5848   -0.5162 C   0  0  0  0  0
   29.2686   17.4506    0.0495 N   0  0  0  0  0
   29.2983   18.7043   -1.8399 N   0  0  0  0  0
   31.7793   22.3225    3.7610 N   0  0  0  0  0
   32.9397   22.9878    3.5268 C   0  0  0  0  0
   32.9148   24.2167    3.6537 O   0  0  0  0  0
   34.2211   22.2963    3.0192 C   0  0  0  0  0
   34.8051   21.2590    3.9637 C   0  0  0  0  0
   33.9685   21.7486    1.6830 N   0  0  0  0  0
   33.9639   22.4419    0.5006 C   0  0  0  0  0
   33.1284   22.1149   -0.3448 O   0  0  0  0  0
   34.9180   23.6274    0.2612 C   0  0  0  0  0
   34.3619   24.9038    0.9061 C   0  0  0  0  0
   34.6481   26.0340    0.0752 O   0  0  0  0  0
   36.2667   23.2564    0.7193 N   0  0  0  0  0
   37.5066   23.5756    0.2673 C   0  0  0  0  0
   38.4454   22.9261    0.7407 O   0  0  0  0  0
   37.7740   24.6536   -0.8006 C   0  0  0  0  0
   37.1873   24.2593   -2.1504 C   0  0  0  0  0
   38.2596   24.3664   -3.1932 C   0  0  0  0  0
   38.8907   25.3793   -3.4531 O   0  0  0  0  0
   38.4634   23.1924   -3.8131 O   0  0  0  0  0
   37.2799   25.9526   -0.3490 N   0  0  0  0  0
   37.9234   26.9054    0.3842 C   0  0  0  0  0
   37.2376   27.7537    0.9610 O   0  0  0  0  0
   39.4622   26.9224    0.4974 C   0  0  0  0  0
   39.9702   25.8062    1.4224 C   0  0  0  0  0
   40.9901   26.3440    2.4354 C   0  0  0  0  0
   41.6493   25.2178    3.2281 C   0  0  0  0  0
   42.7314   25.7405    4.0456 N   0  0  0  0  0
   42.5678   26.5094    5.1427 C   0  0  0  0  0
   41.5150   26.6828    5.8499 N   0  0  0  0  0
   43.7096   27.1325    5.4890 N   0  0  0  0  0
   40.0441   26.9896   -0.8519 N   0  0  0  0  0
   41.3968   26.9069   -1.1075 C   0  0  0  0  0
   42.1921   26.2916   -0.3999 O   0  0  0  0  0
   41.8928   27.8199   -2.2600 C   0  0  0  0  0
   42.0853   29.2083   -1.6023 C   0  0  0  0  0
   42.2896   30.3788   -2.5735 C   0  0  0  0  0
   40.9827   30.7656   -3.2691 C   0  0  0  0  0
   42.8392   31.5954   -1.8222 C   0  0  0  0  0
   43.1786   27.2831   -2.7247 N   0  0  0  0  0
   43.5962   26.7451   -3.8997 C   0  0  0  0  0
   44.6474   26.0941   -3.8827 O   0  0  0  0  0
   42.8595   26.9388   -5.2431 C   0  0  0  0  0
   41.5667   26.1274   -5.3399 C   0  0  0  0  0
   40.9670   26.1723   -6.7538 C   0  0  0  0  0
   39.8380   25.1627   -6.9739 C   0  0  0  0  0
   40.3646   23.8770   -7.4006 N   0  0  0  0  0
   40.7469   22.8972   -6.5570 C   0  0  0  0  0
   40.5014   22.8660   -5.2966 N   0  0  0  0  0
   41.4243   21.9258   -7.1959 N   0  0  0  0  0
   42.6550   28.3582   -5.5072 N   0  0  0  0  0
   43.5003   29.2669   -6.0739 C   0  0  0  0  0
   43.2386   30.4607   -5.8988 O   0  0  0  0  0
   44.6693   28.8559   -6.9871 C   0  0  0  0  0
   45.7797   28.0568   -6.3039 C   0  0  0  0  0
   47.0207   28.2806   -6.9879 O   0  0  0  0  0
   44.1050   28.1939   -8.1670 N   0  0  0  0  0
   44.2954   28.4332   -9.4898 C   0  0  0  0  0
   43.4318   27.9860  -10.2542 O   0  0  0  0  0
   45.5267   29.1735  -10.0631 C   0  0  0  0  0
   45.6452   30.6467   -9.6423 C   0  0  0  0  0
   46.3831   31.5260  -10.6749 C   0  0  0  0  0
   45.5121   31.8337  -11.8937 C   0  0  0  0  0
   46.8304   32.8367  -10.0213 C   0  0  0  0  0
   46.7476   28.4381   -9.7387 N   0  0  0  0  0
   47.5025   27.5876  -10.4811 C   0  0  0  0  0
   48.5317   27.1321   -9.9682 O   0  0  0  0  0
   47.1702   27.2318  -11.9466 C   0  0  0  0  0
   45.8343   26.4972  -12.0995 C   0  0  0  0  0
   45.7579   25.7397  -13.4245 C   0  0  0  0  0
   44.3483   25.3027  -13.6919 C   0  0  0  0  0
   43.8494   24.2415  -13.3607 O   0  0  0  0  0
   43.6303   26.2494  -14.3217 O   0  0  0  0  0
   47.2278   28.4113  -12.8059 N   0  0  0  0  0
   48.2834   29.0906  -13.3204 C   0  0  0  0  0
   48.0092   29.9950  -14.1167 O   0  0  0  0  0
   49.7372   28.9139  -12.8422 C   0  0  0  0  0
   50.0322   29.9952  -11.7913 C   0  0  0  0  0
   51.4333   30.0440  -11.5109 O   0  0  0  0  0
   50.1599   27.6064  -12.3311 N   0  0  0  0  0
   50.6484   26.5304  -13.0049 C   0  0  0  0  0
   51.0213   25.5549  -12.3465 O   0  0  0  0  0
   50.7092   26.5154  -14.5441 C   0  0  0  0  0
   51.9352   27.2907  -15.0739 C   0  0  0  0  0
   53.2197   26.4725  -15.1578 C   0  0  0  0  0
   51.6104   27.7904  -16.3789 O   0  0  0  0  0
   50.7110   25.0896  -14.9098 N   0  0  0  0  0
   50.3511   24.3928  -16.0089 C   0  0  0  0  0
   50.6473   23.1924  -16.0240 O   0  0  0  0  0
   49.6273   25.0067  -17.2170 C   0  0  0  0  0
   48.3073   25.6969  -16.8464 C   0  0  0  0  0
   47.3453   25.6976  -18.0143 C   0  0  0  0  0
   46.4346   24.6458  -18.1821 C   0  0  0  0  0
   45.6010   24.6083  -19.3004 C   0  0  0  0  0
   45.6712   25.6161  -20.2603 C   0  0  0  0  0
   46.5724   26.6664  -20.1029 C   0  0  0  0  0
   47.4048   26.7094  -18.9838 C   0  0  0  0  0
   50.5222   25.8812  -17.9679 N   0  0  0  0  0
   51.3042   25.6428  -19.0552 C   0  0  0  0  0
   52.2466   26.4232  -19.2363 O   0  0  0  0  0
   51.1353   24.4086  -19.9728 C   0  0  0  0  0
   51.9135   23.1997  -19.3783 C   0  0  0  0  0
   51.0863   21.9674  -19.0253 C   0  0  0  0  0
   52.8865   22.7704  -20.3483 O   0  0  0  0  0
   49.7482   24.1377  -20.3574 N   0  0  0  0  0
   49.2949   23.4240  -21.4233 C   0  0  0  0  0
   48.1035   23.1115  -21.4533 O   0  0  0  0  0
   50.2540   23.0981  -22.5750 C   0  0  0  0  0
   49.5649   22.3145  -23.5932 N   0  0  0  0  0
   48.7139   22.6991  -24.5823 C   0  0  0  0  0
   48.1060   21.8084  -25.1863 O   0  0  0  0  0
   48.5890   24.1611  -25.0617 C   0  0  0  0  0
   48.1859   25.1536  -23.9760 C   0  0  0  0  0
   47.5538   26.4185  -24.4886 C   0  0  0  0  0
   47.4773   27.4612  -23.8585 O   0  0  0  0  0
   47.0102   26.3206  -25.7136 O   0  0  0  0  0
   49.8435   24.5059  -25.7385 N   0  0  0  0  0
   50.1614   24.2793  -27.0488 C   0  0  0  0  0
   51.3358   23.9902  -27.2950 O   0  0  0  0  0
   49.1230   24.3469  -28.1845 C   0  0  0  0  0
   48.2993   23.0689  -28.3414 C   0  0  0  0  0
   47.5449   23.1487  -29.5591 O   0  0  0  0  0
   48.2596   25.5311  -28.0719 N   0  0  0  0  0
   48.3055   26.7302  -28.7192 C   0  0  0  0  0
   47.6259   27.6437  -28.2389 O   0  0  0  0  0
   49.1112   26.9292  -30.0193 C   0  0  0  0  0
   50.6240   26.9626  -29.7590 C   0  0  0  0  0
   51.3954   27.4103  -30.9560 C   0  0  0  0  0
   52.0976   28.5169  -31.0848 N   0  0  0  0  0
   52.6347   28.4663  -32.3460 C   0  0  0  0  0
   52.2595   27.3131  -32.9918 C   0  0  0  0  0
   51.4617   26.6540  -32.1012 N   0  0  0  0  0
   48.6770   25.9505  -31.0568 N   0  0  0  0  0
   20.2175   17.3067   20.7004 H   0  0  0  0  0
   19.4034   15.8511   21.2894 H   0  0  0  0  0
   19.1570   17.3966   22.1179 H   0  0  0  0  0
   18.2728   16.7364   19.2557 H   0  0  0  0  0
   16.4968   17.1893   21.7082 H   0  0  0  0  0
   17.0170   15.5887   21.1645 H   0  0  0  0  0
   16.0235   16.5708   20.1064 H   0  0  0  0  0
   18.9751   19.0611   19.5521 H   0  0  0  0  0
   17.9587   19.2364   20.9710 H   0  0  0  0  0
   16.6687   18.5460   18.2906 H   0  0  0  0  0
   14.4738   20.2344   21.2685 H   0  0  0  0  0
   15.2616   21.9741   22.0626 H   0  0  0  0  0
   17.5834   21.1375   22.3797 H   0  0  0  0  0
   18.2262   22.8524   19.9172 H   0  0  0  0  0
   18.7223   21.1804   20.2265 H   0  0  0  0  0
   19.3901   22.4523   21.1829 H   0  0  0  0  0
   17.2674   24.1534   21.9622 H   0  0  0  0  0
   18.3487   23.3379   23.0962 H   0  0  0  0  0
   16.6028   23.2584   23.3435 H   0  0  0  0  0
   14.5056   24.3706   19.9033 H   0  0  0  0  0
   16.4027   21.2600   18.5254 H   0  0  0  0  0
   18.8909   18.9758   17.2046 H   0  0  0  0  0
   20.0036   20.3670   17.1039 H   0  0  0  0  0
   17.9283   19.5289   15.1250 H   0  0  0  0  0
   20.5171   22.1584   13.5496 H   0  0  0  0  0
   20.1896   23.0004   16.4421 H   0  0  0  0  0
   19.0551   23.5178   15.1953 H   0  0  0  0  0
   20.9116   24.5001   13.8544 H   0  0  0  0  0
   22.0910   23.9526   15.0410 H   0  0  0  0  0
   22.1473   24.9273   17.2026 H   0  0  0  0  0
   21.3619   26.4583   17.4325 H   0  0  0  0  0
   21.6040   21.0647   16.0771 H   0  0  0  0  0
   23.4544   19.8376   12.6801 H   0  0  0  0  0
   20.4760   20.2131   12.2035 H   0  0  0  0  0
   21.0813   18.7429   12.9486 H   0  0  0  0  0
   22.0618   19.7894   10.2373 H   0  0  0  0  0
   22.2628   17.0250   11.5561 H   0  0  0  0  0
   23.6080   18.1445   11.2894 H   0  0  0  0  0
   22.7852   17.4193    9.9106 H   0  0  0  0  0
   19.8523   17.7480   10.8229 H   0  0  0  0  0
   20.5094   18.1354    9.2218 H   0  0  0  0  0
   19.6259   19.3653   10.1341 H   0  0  0  0  0
   21.7475   22.1706   12.0540 H   0  0  0  0  0
   25.7266   22.9087   11.8154 H   0  0  0  0  0
   25.2151   20.8262   13.9625 H   0  0  0  0  0
   24.9586   22.5287   14.3189 H   0  0  0  0  0
   27.5932   21.4103   13.2208 H   0  0  0  0  0
   26.9290   24.0731   14.5994 H   0  0  0  0  0
   27.3482   23.8734   12.8922 H   0  0  0  0  0
   28.5491   23.5313   14.1332 H   0  0  0  0  0
   26.8042   21.9657   16.1300 H   0  0  0  0  0
   28.4191   21.5070   15.5602 H   0  0  0  0  0
   27.0747   20.3684   15.4103 H   0  0  0  0  0
   25.1228   20.0020   11.7283 H   0  0  0  0  0
   26.7043   21.5980    8.3463 H   0  0  0  0  0
   25.1095   23.7039    9.8247 H   0  0  0  0  0
   24.4584   22.6475    8.5738 H   0  0  0  0  0
   26.4477   23.4626    7.0981 H   0  0  0  0  0
   26.7501   24.6677    8.3388 H   0  0  0  0  0
   24.3668   25.4996    8.0420 H   0  0  0  0  0
   24.1539   24.3540    6.7218 H   0  0  0  0  0
   25.9689   26.6773    6.8496 H   0  0  0  0  0
   25.4805   23.8533    4.9913 H   0  0  0  0  0
   26.3267   27.5151    4.7227 H   0  0  0  0  0
   27.1802   26.4328    3.7981 H   0  0  0  0  0
   27.4306   23.3297   10.5995 H   0  0  0  0  0
   30.3940   20.8975    9.2097 H   0  0  0  0  0
   28.0901   19.3679   10.5304 H   0  0  0  0  0
   29.5834   19.7931   11.3236 H   0  0  0  0  0
   30.8910   18.4139    9.7105 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Secrepan

>  <PubChem CID>
16129665

>  <Formula>
C130H219N43O42

>  <Molecular Weight>
3056.441000

>  <IUPAC Name>


>  <XlogP>
-13.4

>  <Hydrogen Bond Donors>
52

>  <Hydrogen Bond Acceptors>
48

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N

>  <Isomeric SMILES>
CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC2=NC=CN2)N

>  <InChI Std. ID>
InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13)14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(46-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153-110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37-144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(188)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-108(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(11)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68(17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95(183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131)50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27-40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,193)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201)(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203)(H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)(H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)

>  <InChI Key>
KKNIUBFRGPFELP-UHFFFAOYSA-N

