
 CHEMBL262551

227233  0  0  0  0  0  0  0  0999 V2000
   17.6482    7.8252   11.4304 C   0  0  0  0  0
   17.1201    6.7738   10.4520 C   0  0  0  0  0
   15.8712    6.1120   11.0395 C   0  0  0  0  0
   16.8684    7.4383    9.1682 N   0  0  0  0  0
   16.5113    6.5044    8.1016 C   0  0  0  0  0
   16.2682    7.2301    6.8002 C   0  0  0  0  0
   17.2877    7.3483    5.8487 C   0  0  0  0  0
   17.0444    7.9757    4.6253 C   0  0  0  0  0
   15.7847    8.5167    4.3399 C   0  0  0  0  0
   14.7733    8.4284    5.3041 C   0  0  0  0  0
   15.0130    7.7900    6.5225 C   0  0  0  0  0
   15.5167    9.1798    3.0076 C   0  0  0  0  0
   15.5907   10.7186    3.0525 C   0  0  0  0  0
   15.2550   11.4168    1.7077 C   0  0  0  0  0
   15.7800   12.4878    1.3937 O   0  0  0  0  0
   14.2747   10.8425    0.9332 N   0  0  0  0  0
   13.7461   11.5069   -0.2584 C   0  0  0  0  0
   12.2624   11.0799   -0.3787 C   0  0  0  0  0
   11.8118   10.1251    0.2514 O   0  0  0  0  0
   11.5303   11.8603   -1.2406 N   0  0  0  0  0
   10.1262   11.6460   -1.6610 C   0  0  0  0  0
    9.7196   12.9893   -2.3278 C   0  0  0  0  0
    8.9687   13.0847   -3.2905 O   0  0  0  0  0
   10.2031   14.0830   -1.6398 N   0  0  0  0  0
    9.7830   15.4802   -1.8537 C   0  0  0  0  0
    9.4271   15.9550   -0.4190 C   0  0  0  0  0
    9.0855   15.1105    0.4289 O   0  0  0  0  0
    9.3593   17.2181    0.0459 N   0  0  0  0  0
    9.6044   18.5383   -0.5295 C   0  0  0  0  0
    9.6485   19.6078    0.6011 C   0  0  0  0  0
    9.5048   20.8047    0.3302 O   0  0  0  0  0
    9.7739   19.1791    1.9375 N   0  0  0  0  0
   11.0576   18.5550    2.4099 C   0  0  0  0  0
   12.2444   19.5562    2.4960 C   0  0  0  0  0
   13.0567   19.9496    0.9145 S   0  0  0  0  0
   13.4824   21.9516    1.1445 S   0  0  0  0  0
   15.1471   22.0620    1.9318 C   0  0  0  0  0
   15.3280   21.3116    3.2641 C   0  0  0  0  0
   15.9649   19.9193    3.0464 C   0  0  0  0  0
   16.6295   19.6423    2.0576 O   0  0  0  0  0
   15.7785   19.0659    4.1192 N   0  0  0  0  0
   16.5678   17.8468    4.3665 C   0  0  0  0  0
   17.7726   18.2154    5.2714 C   0  0  0  0  0
   17.8392   19.3099    5.8370 O   0  0  0  0  0
   18.6619   17.2029    5.5420 N   0  0  0  0  0
   19.8524   17.3924    6.3947 C   0  0  0  0  0
   20.4517   15.9768    6.5662 C   0  0  0  0  0
   21.6089   15.6834    6.2877 O   0  0  0  0  0
   19.5283   15.0444    7.0334 N   0  0  0  0  0
   19.6707   13.6113    6.7111 C   0  0  0  0  0
   19.2521   13.4543    5.2196 C   0  0  0  0  0
   18.8747   14.4161    4.5438 O   0  0  0  0  0
   19.2642   12.1769    4.7183 N   0  0  0  0  0
   19.2430   11.8823    3.2744 C   0  0  0  0  0
   18.0731   10.9263    2.9448 C   0  0  0  0  0
   18.1643   10.0032    2.1410 O   0  0  0  0  0
   16.8683   11.2797    3.5288 N   0  0  0  0  0
   20.6082   11.2972    2.8680 C   0  0  0  0  0
   20.9440   11.4175    1.4009 C   0  0  0  0  0
   20.7150   10.3444    0.5279 C   0  0  0  0  0
   21.0229   10.4343   -0.8379 C   0  0  0  0  0
   20.7754    9.3639   -1.7119 C   0  0  0  0  0
   21.0898    9.4635   -3.0672 C   0  0  0  0  0
   21.6561   10.6338   -3.5635 C   0  0  0  0  0
   21.9067   11.7076   -2.7067 C   0  0  0  0  0
   21.5932   11.6236   -1.3403 C   0  0  0  0  0
   21.8325   12.6919   -0.4615 C   0  0  0  0  0
   21.5029   12.5940    0.8930 C   0  0  0  0  0
   21.0705   13.0403    7.0231 C   0  0  0  0  0
   21.1234   11.5416    7.2230 C   0  0  0  0  0
   21.9149   10.7465    6.3797 C   0  0  0  0  0
   21.9653    9.3630    6.5479 C   0  0  0  0  0
   21.2382    8.7604    7.5708 C   0  0  0  0  0
   20.4668    9.5420    8.4283 C   0  0  0  0  0
   20.4132   10.9262    8.2611 C   0  0  0  0  0
   20.8736   18.3714    5.7858 C   0  0  0  0  0
   21.7769   18.9907    6.8308 C   0  0  0  0  0
   23.0283   18.4335    7.1233 C   0  0  0  0  0
   23.8474   19.0026    8.1004 C   0  0  0  0  0
   23.4254   20.1354    8.7924 C   0  0  0  0  0
   22.1826   20.6990    8.5100 C   0  0  0  0  0
   21.3601   20.1284    7.5364 C   0  0  0  0  0
   16.8060   16.9338    3.1508 C   0  0  0  0  0
   18.1364   17.0688    2.3948 C   0  0  0  0  0
   18.1204   16.1986    1.1324 C   0  0  0  0  0
   19.4749   16.2160    0.4266 C   0  0  0  0  0
   19.4267   15.3920   -0.7752 N   0  0  0  0  0
   16.2369   22.0648    4.1725 N   0  0  0  0  0
   10.9197   18.0307    3.8691 C   0  0  0  0  0
   10.9778   18.7917    4.8408 O   0  0  0  0  0
   10.6939   16.7235    4.1716 N   0  0  0  0  0
   10.5574   15.5497    3.2896 C   0  0  0  0  0
    9.6814   14.5109    4.0076 C   0  0  0  0  0
    9.4548   13.1986    3.2525 C   0  0  0  0  0
    8.4929   12.2844    4.0190 C   0  0  0  0  0
    8.3535   10.9219    3.3405 C   0  0  0  0  0
    7.4507   10.0579    4.0930 N   0  0  0  0  0
   11.9514   14.9837    2.9603 C   0  0  0  0  0
   12.1799   14.1648    2.0826 O   0  0  0  0  0
   12.9246   15.4493    3.7845 O   0  0  0  0  0
    9.1013   20.0777    2.8777 C   0  0  0  0  0
    8.4556   18.9623   -1.4738 C   0  0  0  0  0
    8.7910   20.1066   -2.2560 O   0  0  0  0  0
   10.8488   16.1834   -2.7030 C   0  0  0  0  0
   12.2026   16.3475   -2.0222 C   0  0  0  0  0
   10.3814   17.4406   -3.1696 O   0  0  0  0  0
    9.1608   11.3537   -0.4986 C   0  0  0  0  0
    7.7868   10.9090   -0.9458 C   0  0  0  0  0
    7.5459    9.5618   -1.2489 C   0  0  0  0  0
    6.2765    9.1429   -1.6500 C   0  0  0  0  0
    5.2384   10.0666   -1.7559 C   0  0  0  0  0
    5.4692   11.4091   -1.4619 C   0  0  0  0  0
    6.7371   11.8299   -1.0574 C   0  0  0  0  0
   14.4688   11.1319   -1.5726 C   0  0  0  0  0
   15.9821   11.3155   -1.5254 C   0  0  0  0  0
   13.9537   11.9567   -2.6376 O   0  0  0  0  0
   18.5721    8.2806   11.0596 H   0  0  0  0  0
   17.8737    7.3712   12.4017 H   0  0  0  0  0
   16.9179    8.6255   11.5957 H   0  0  0  0  0
   17.9023    6.0154   10.3241 H   0  0  0  0  0
   15.0365    6.8184   11.1054 H   0  0  0  0  0
   16.0719    5.7364   12.0497 H   0  0  0  0  0
   15.5481    5.2559   10.4399 H   0  0  0  0  0
   16.1220    8.1241    9.2684 H   0  0  0  0  0
   15.6023    5.9435    8.3447 H   0  0  0  0  0
   17.3095    5.7650    7.9595 H   0  0  0  0  0
   18.2744    6.9373    6.0487 H   0  0  0  0  0
   17.8444    8.0301    3.8896 H   0  0  0  0  0
   13.7851    8.8367    5.1054 H   0  0  0  0  0
   14.2075    7.7152    7.2493 H   0  0  0  0  0
   14.5133    8.8625    2.6961 H   0  0  0  0  0
   16.1744    8.7605    2.2383 H   0  0  0  0  0
   14.8407   11.0836    3.7667 H   0  0  0  0  0
   13.6893   10.0992    1.2985 H   0  0  0  0  0
   13.7662   12.5930   -0.1037 H   0  0  0  0  0
   12.1084   12.3637   -1.9177 H   0  0  0  0  0
   10.1343   10.8528   -2.4156 H   0  0  0  0  0
   10.6577   13.8753   -0.7523 H   0  0  0  0  0
    8.8337   15.4809   -2.4039 H   0  0  0  0  0
    8.9585   17.2451    0.9762 H   0  0  0  0  0
   10.5741   18.5602   -1.0277 H   0  0  0  0  0
   11.3278   17.7340    1.7409 H   0  0  0  0  0
   13.0311   19.1281    3.1273 H   0  0  0  0  0
   11.9197   20.4823    2.9810 H   0  0  0  0  0
   15.2765   23.1382    2.1071 H   0  0  0  0  0
   15.8989   21.7900    1.1839 H   0  0  0  0  0
   14.3707   21.2011    3.7840 H   0  0  0  0  0
   15.4696   19.5260    4.9689 H   0  0  0  0  0
   15.9073   17.2782    5.0368 H   0  0  0  0  0
   18.6271   16.3436    4.9882 H   0  0  0  0  0
   19.4995   17.7457    7.3714 H   0  0  0  0  0
   18.5755   15.3888    7.0641 H   0  0  0  0  0
   18.9001   13.1119    7.3098 H   0  0  0  0  0
   19.4102   11.3885    5.3423 H   0  0  0  0  0
   19.0569   12.8132    2.7249 H   0  0  0  0  0
   16.8272   12.2435    3.8408 H   0  0  0  0  0
   20.6802   10.2461    3.1788 H   0  0  0  0  0
   21.4056   11.8112    3.4220 H   0  0  0  0  0
   20.2809    9.4238    0.9155 H   0  0  0  0  0
   20.3319    8.4430   -1.3390 H   0  0  0  0  0
   20.8929    8.6273   -3.7326 H   0  0  0  0  0
   21.9032   10.7127   -4.6188 H   0  0  0  0  0
   22.3485   12.6136   -3.1148 H   0  0  0  0  0
   22.2811   13.6121   -0.8281 H   0  0  0  0  0
   21.6982   13.4404    1.5483 H   0  0  0  0  0
   21.7650   13.3022    6.2157 H   0  0  0  0  0
   21.4686   13.5001    7.9375 H   0  0  0  0  0
   22.5063   11.2001    5.5860 H   0  0  0  0  0
   22.5809    8.7564    5.8882 H   0  0  0  0  0
   21.2822    7.6836    7.7109 H   0  0  0  0  0
   19.9103    9.0695    9.2336 H   0  0  0  0  0
   19.8239   11.5168    8.9591 H   0  0  0  0  0
   20.3665   19.1907    5.2608 H   0  0  0  0  0
   21.4809   17.8820    5.0133 H   0  0  0  0  0
   23.3764   17.5486    6.5932 H   0  0  0  0  0
   24.8162   18.5603    8.3188 H   0  0  0  0  0
   24.0658   20.5800    9.5496 H   0  0  0  0  0
   21.8540   21.5856    9.0462 H   0  0  0  0  0
   20.3919   20.5800    7.3260 H   0  0  0  0  0
   16.7473   15.8958    3.5059 H   0  0  0  0  0
   15.9686   17.0463    2.4505 H   0  0  0  0  0
   18.3491   18.1049    2.1239 H   0  0  0  0  0
   18.9724   16.7435    3.0190 H   0  0  0  0  0
   17.3398   16.5598    0.4517 H   0  0  0  0  0
   17.8620   15.1669    1.4048 H   0  0  0  0  0
   19.7452   17.2401    0.1501 H   0  0  0  0  0
   20.2532   15.8345    1.0971 H   0  0  0  0  0
   19.1682   14.4357   -0.5258 H   0  0  0  0  0
   20.3559   15.3344   -1.1862 H   0  0  0  0  0
   17.1158   22.2400    3.6787 H   0  0  0  0  0
   16.5110   21.4752    4.9634 H   0  0  0  0  0
   10.4910   16.5949    5.1604 H   0  0  0  0  0
   10.1043   15.8989    2.3690 H   0  0  0  0  0
    8.7070   14.9701    4.2206 H   0  0  0  0  0
   10.1262   14.2751    4.9843 H   0  0  0  0  0
    9.0444   13.4020    2.2603 H   0  0  0  0  0
   10.4064   12.6739    3.1169 H   0  0  0  0  0
    7.5104   12.7681    4.0902 H   0  0  0  0  0
    8.8600   12.1482    5.0443 H   0  0  0  0  0
    9.3314   10.4343    3.2670 H   0  0  0  0  0
    7.9679   11.0400    2.3230 H   0  0  0  0  0
    6.5135   10.4577    4.0891 H   0  0  0  0  0
    7.7409   10.0110    5.0677 H   0  0  0  0  0
   12.5508   16.0752    4.4382 H   0  0  0  0  0
    9.7468   20.9230    3.1280 H   0  0  0  0  0
    8.8096   19.5295    3.7758 H   0  0  0  0  0
    8.1817   20.4671    2.4260 H   0  0  0  0  0
    8.1895   18.1564   -2.1627 H   0  0  0  0  0
    7.5479   19.1966   -0.9034 H   0  0  0  0  0
    9.0181   20.8242   -1.6276 H   0  0  0  0  0
   11.0056   15.5746   -3.6037 H   0  0  0  0  0
   12.8901   16.8873   -2.6827 H   0  0  0  0  0
   12.6467   15.3782   -1.7822 H   0  0  0  0  0
   12.1271   16.9314   -1.1029 H   0  0  0  0  0
   10.9548   17.7286   -3.9032 H   0  0  0  0  0
    9.0616   12.2322    0.1502 H   0  0  0  0  0
    9.5466   10.5656    0.1542 H   0  0  0  0  0
    8.3448    8.8280   -1.1638 H   0  0  0  0  0
    6.0977    8.0956   -1.8780 H   0  0  0  0  0
    4.2507    9.7403   -2.0700 H   0  0  0  0  0
    4.6618   12.1309   -1.5509 H   0  0  0  0  0
    6.9013   12.8826   -0.8361 H   0  0  0  0  0
   14.2455   10.0910   -1.8371 H   0  0  0  0  0
   16.4257   11.0804   -2.5000 H   0  0  0  0  0
   16.4493   10.6645   -0.7820 H   0  0  0  0  0
   16.2437   12.3568   -1.3096 H   0  0  0  0  0
   14.5034   11.7826   -3.4250 H   0  0  0  0  0
  1  2  1  0  0  0
  1117  1  0  0  0
  1118  1  0  0  0
  1119  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2120  1  0  0  0
  3121  1  0  0  0
  3122  1  0  0  0
  3123  1  0  0  0
  4  5  1  0  0  0
  4124  1  0  0  0
  5  6  1  0  0  0
  5125  1  0  0  0
  5126  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7127  1  0  0  0
  8  9  2  0  0  0
  8128  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10129  1  0  0  0
 11130  1  0  0  0
 12 13  1  0  0  0
 12131  1  0  0  0
 12132  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13133  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16134  1  0  0  0
 17114  1  0  0  0
 17 18  1  0  0  0
 17135  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20136  1  0  0  0
 21107  1  0  0  0
 21 22  1  0  0  0
 21137  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24138  1  0  0  0
 25104  1  0  0  0
 25 26  1  0  0  0
 25139  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28140  1  0  0  0
 29102  1  0  0  0
 29 30  1  0  0  0
 29141  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32101  1  0  0  0
 32 33  1  0  0  0
 33 89  1  0  0  0
 33 34  1  0  0  0
 33142  1  0  0  0
 34 35  1  0  0  0
 34143  1  0  0  0
 34144  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37145  1  0  0  0
 37146  1  0  0  0
 38 88  1  0  0  0
 38 39  1  0  0  0
 38147  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41148  1  0  0  0
 42 83  1  0  0  0
 42 43  1  0  0  0
 42149  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45150  1  0  0  0
 46 76  1  0  0  0
 46 47  1  0  0  0
 46151  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49152  1  0  0  0
 50 69  1  0  0  0
 50 51  1  0  0  0
 50153  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 54  1  0  0  0
 53154  1  0  0  0
 54 58  1  0  0  0
 54 55  1  0  0  0
 54155  1  0  0  0
 55 56  2  0  0  0
 55 57  1  0  0  0
 57156  1  0  0  0
 58 59  1  0  0  0
 58157  1  0  0  0
 58158  1  0  0  0
 59 68  1  0  0  0
 59 60  2  0  0  0
 60 61  1  0  0  0
 60159  1  0  0  0
 61 66  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 62160  1  0  0  0
 63 64  2  0  0  0
 63161  1  0  0  0
 64 65  1  0  0  0
 64162  1  0  0  0
 65 66  2  0  0  0
 65163  1  0  0  0
 66 67  1  0  0  0
 67 68  2  0  0  0
 67164  1  0  0  0
 68165  1  0  0  0
 69 70  1  0  0  0
 69166  1  0  0  0
 69167  1  0  0  0
 70 71  2  0  0  0
 70 75  1  0  0  0
 71 72  1  0  0  0
 71168  1  0  0  0
 72 73  2  0  0  0
 72169  1  0  0  0
 73 74  1  0  0  0
 73170  1  0  0  0
 74 75  2  0  0  0
 74171  1  0  0  0
 75172  1  0  0  0
 76 77  1  0  0  0
 76173  1  0  0  0
 76174  1  0  0  0
 77 78  2  0  0  0
 77 82  1  0  0  0
 78 79  1  0  0  0
 78175  1  0  0  0
 79 80  2  0  0  0
 79176  1  0  0  0
 80 81  1  0  0  0
 80177  1  0  0  0
 81 82  2  0  0  0
 81178  1  0  0  0
 82179  1  0  0  0
 83 84  1  0  0  0
 83180  1  0  0  0
 83181  1  0  0  0
 84 85  1  0  0  0
 84182  1  0  0  0
 84183  1  0  0  0
 85 86  1  0  0  0
 85184  1  0  0  0
 85185  1  0  0  0
 86 87  1  0  0  0
 86186  1  0  0  0
 86187  1  0  0  0
 87188  1  0  0  0
 87189  1  0  0  0
 88190  1  0  0  0
 88191  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91 92  1  0  0  0
 91192  1  0  0  0
 92 98  1  0  0  0
 92 93  1  0  0  0
 92193  1  0  0  0
 93 94  1  0  0  0
 93194  1  0  0  0
 93195  1  0  0  0
 94 95  1  0  0  0
 94196  1  0  0  0
 94197  1  0  0  0
 95 96  1  0  0  0
 95198  1  0  0  0
 95199  1  0  0  0
 96 97  1  0  0  0
 96200  1  0  0  0
 96201  1  0  0  0
 97202  1  0  0  0
 97203  1  0  0  0
 98100  1  0  0  0
 98 99  2  0  0  0
100204  1  0  0  0
101205  1  0  0  0
101206  1  0  0  0
101207  1  0  0  0
102103  1  0  0  0
102208  1  0  0  0
102209  1  0  0  0
103210  1  0  0  0
104106  1  0  0  0
104105  1  0  0  0
104211  1  0  0  0
105212  1  0  0  0
105213  1  0  0  0
105214  1  0  0  0
106215  1  0  0  0
107108  1  0  0  0
107216  1  0  0  0
107217  1  0  0  0
108109  2  0  0  0
108113  1  0  0  0
109110  1  0  0  0
109218  1  0  0  0
110111  2  0  0  0
110219  1  0  0  0
111112  1  0  0  0
111220  1  0  0  0
112113  2  0  0  0
112221  1  0  0  0
113222  1  0  0  0
114116  1  0  0  0
114115  1  0  0  0
114223  1  0  0  0
115224  1  0  0  0
115225  1  0  0  0
115226  1  0  0  0
116227  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262551

>  <PubChem CID>
44388085

>  <Formula>
C83H111N15O16S2

>  <Molecular Weight>
1639.010000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)NC(CCCCN)C(=O)O)C)CO)C(C)O)CC7=CC=CC=C7)C(C)O

>  <Isomeric SMILES>
C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)CNC(C)C)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)N[C@@H](CCCCN)C(=O)O)C)CO)[C@@H](C)O)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C83H111N15O16S2/c1-49(2)87-45-56-33-31-55(32-34-56)43-65-77(107)96-70(50(3)100)80(110)94-66(42-54-25-13-8-14-26-54)78(108)97-71(51(4)101)81(111)95-68(46-99)82(112)98(5)69(79(109)89-62(83(113)114)30-18-20-38-85)48-116-115-47-60(86)72(102)88-61(29-17-19-37-84)73(103)90-63(40-52-21-9-6-10-22-52)74(104)91-64(41-53-23-11-7-12-24-53)75(105)93-67(76(106)92-65)44-57-35-36-58-27-15-16-28-59(58)39-57/h6-16,21-28,31-36,39,49-51,60-71,87,99-101H,17-20,29-30,37-38,40-48,84-86H2,1-5H3,(H,88,102)(H,89,109)(H,90,103)(H,91,104)(H,92,106)(H,93,105)(H,94,110)(H,95,111)(H,96,107)(H,97,108)(H,113,114)/t50-,51-,60-,61-,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-/m1/s1

>  <InChI Key>
CJEKIPJGWKBLBA-VWIBYTEXSA-N

