71349 Wcorina 10100417263D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 146151 0 1 0 0 0 0 0999 V2000 0.9751 1.0585 5.5253 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -0.9451 5.7692 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0314 3.4897 8.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 3.2705 11.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 4.8197 6.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 -0.7326 11.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -0.2765 9.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 3.2826 6.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 6.3661 4.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -4.0551 8.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 3.1481 5.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -3.1394 11.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 3.3296 11.5581 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 5.2489 8.4954 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 0.7218 12.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 3.6307 5.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -1.9529 10.6275 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7555 2.1803 12.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 4.5974 5.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -2.2398 7.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 8.2828 15.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -4.7357 7.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 4.3908 6.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 4.6111 10.8549 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9989 4.9644 7.0665 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1019 5.6532 11.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 3.8890 6.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 1.4320 12.8247 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8054 5.9466 12.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 0.5821 12.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 4.3982 9.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 2.7437 12.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 1.1742 12.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 6.9888 13.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 4.4717 6.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.1683 11.8787 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4587 2.5117 7.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 3.9352 5.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4922 1.2117 13.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -0.3863 11.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 3.1841 4.7758 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5653 -0.2040 11.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6025 1.7664 11.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 7.2822 14.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7200 1.8562 13.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -2.1247 8.2323 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5014 1.6546 4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1778 0.7654 14.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -1.3761 9.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 3.6907 5.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.9897 11.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 2.0414 14.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -1.3669 7.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 5.0899 5.9348 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0657 0.9571 16.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 1.5937 15.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -3.3638 7.6271 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0108 6.4742 5.4402 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1489 -1.7139 12.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -0.9805 10.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -3.2454 8.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -2.3863 8.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 4.1394 5.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 -2.4158 7.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -2.4346 12.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 -1.6995 10.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 7.4067 5.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -2.4312 11.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 -1.5659 6.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 -3.3092 8.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6320 -1.5904 6.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5934 -2.5027 6.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 -3.3612 7.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9843 -0.7287 5.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8802 -2.5273 6.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2406 -0.7812 4.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1859 -1.6773 5.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0918 4.9575 11.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 5.8754 6.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 5.2692 11.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 6.5707 10.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 4.0714 7.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 1.6145 13.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 6.3307 12.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9036 5.0292 13.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -0.4347 12.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 0.5652 11.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 2.9268 11.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 5.9845 8.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 6.6047 13.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6984 7.9062 12.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 1.0207 13.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -1.8422 12.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0698 4.9410 5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5282 3.2273 5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 3.6700 4.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 2.1979 6.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 1.7906 7.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 2.5652 8.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 3.5700 3.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 3.3406 4.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 0.3977 12.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 0.4496 10.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3736 1.8972 10.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 6.3647 15.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 7.6662 14.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -2.8318 10.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 2.6311 11.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.1207 8.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 1.2677 5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 1.3100 3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 0.2700 15.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5544 2.5342 14.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -0.4532 7.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -1.9942 6.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 5.1577 6.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 4.9238 4.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 0.6116 16.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -1.5923 7.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2766 8.4939 16.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 7.9775 15.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9687 1.7381 16.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -3.1280 6.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 6.8785 6.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -1.7165 13.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 -0.4104 9.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2495 -1.3789 8.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 -2.6759 9.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -3.0004 13.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -1.6917 9.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 8.3929 5.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 7.4891 6.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 7.0024 4.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1556 -4.8582 7.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 -4.9786 8.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -0.8764 6.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -3.9699 9.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 6.0125 3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9661 -4.0583 8.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 3.7790 6.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 5.1836 7.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2621 -0.0287 4.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6231 -3.2169 6.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -2.6399 11.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5087 -0.1180 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1758 -1.6983 4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 47 1 0 0 0 0 2 53 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 35 2 0 0 0 0 6 40 2 0 0 0 0 7 49 2 0 0 0 0 8 50 2 0 0 0 0 9 58 1 0 0 0 0 9138 1 0 0 0 0 10 61 2 0 0 0 0 11 63 2 0 0 0 0 12 68 1 0 0 0 0 12144 1 0 0 0 0 13 24 1 0 0 0 0 13 32 1 0 0 0 0 13 88 1 0 0 0 0 14 25 1 0 0 0 0 14 31 1 0 0 0 0 14 89 1 0 0 0 0 15 28 1 0 0 0 0 15 40 1 0 0 0 0 15 92 1 0 0 0 0 16 35 1 0 0 0 0 16 41 1 0 0 0 0 16101 1 0 0 0 0 17 36 1 0 0 0 0 17 49 1 0 0 0 0 17107 1 0 0 0 0 18 43 1 0 0 0 0 18 45 1 0 0 0 0 18108 1 0 0 0 0 19 50 1 0 0 0 0 19 54 1 0 0 0 0 19117 1 0 0 0 0 20 46 1 0 0 0 0 20 61 1 0 0 0 0 20119 1 0 0 0 0 21 44 1 0 0 0 0 21120 1 0 0 0 0 21121 1 0 0 0 0 22 57 1 0 0 0 0 22134 1 0 0 0 0 22135 1 0 0 0 0 23 63 1 0 0 0 0 23140 1 0 0 0 0 23141 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 78 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 25 79 1 0 0 0 0 26 29 1 0 0 0 0 26 80 1 0 0 0 0 26 81 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 82 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 83 1 0 0 0 0 29 34 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 33 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 33 39 1 0 0 0 0 33 43 2 0 0 0 0 34 44 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 36 40 1 0 0 0 0 36 42 1 0 0 0 0 36 93 1 0 0 0 0 37 97 1 0 0 0 0 37 98 1 0 0 0 0 37 99 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 45 1 0 0 0 0 39 48 2 0 0 0 0 41 47 1 0 0 0 0 41 50 1 0 0 0 0 41100 1 0 0 0 0 42 51 1 0 0 0 0 42102 1 0 0 0 0 42103 1 0 0 0 0 43104 1 0 0 0 0 44105 1 0 0 0 0 44106 1 0 0 0 0 45 52 2 0 0 0 0 46 49 1 0 0 0 0 46 53 1 0 0 0 0 46109 1 0 0 0 0 47110 1 0 0 0 0 47111 1 0 0 0 0 48 55 1 0 0 0 0 48112 1 0 0 0 0 51 59 2 0 0 0 0 51 60 1 0 0 0 0 52 56 1 0 0 0 0 52113 1 0 0 0 0 53114 1 0 0 0 0 53115 1 0 0 0 0 54 58 1 0 0 0 0 54 63 1 0 0 0 0 54116 1 0 0 0 0 55 56 2 0 0 0 0 55118 1 0 0 0 0 56122 1 0 0 0 0 57 61 1 0 0 0 0 57 62 1 0 0 0 0 57123 1 0 0 0 0 58 67 1 0 0 0 0 58124 1 0 0 0 0 59 65 1 0 0 0 0 59125 1 0 0 0 0 60 66 2 0 0 0 0 60126 1 0 0 0 0 62 64 1 0 0 0 0 62127 1 0 0 0 0 62128 1 0 0 0 0 64 69 2 0 0 0 0 64 70 1 0 0 0 0 65 68 2 0 0 0 0 65129 1 0 0 0 0 66 68 1 0 0 0 0 66130 1 0 0 0 0 67131 1 0 0 0 0 67132 1 0 0 0 0 67133 1 0 0 0 0 69 71 1 0 0 0 0 69136 1 0 0 0 0 70 73 2 0 0 0 0 70137 1 0 0 0 0 71 72 1 0 0 0 0 71 74 2 0 0 0 0 72 73 1 0 0 0 0 72 75 2 0 0 0 0 73139 1 0 0 0 0 74 76 1 0 0 0 0 74142 1 0 0 0 0 75 77 1 0 0 0 0 75143 1 0 0 0 0 76 77 2 0 0 0 0 76145 1 0 0 0 0 77146 1 0 0 0 0 M END > 71349 > 1 > 2000 > 14 > 13 > 17 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFjB9AAAHgQQCAAADTzl3ga+xvLJkgCoAzV3VACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2AeYyeCO4AACAAASAADAAAQAACQAAAAAAAAAAA== > 10-(4-aminobutyl)-19-[[2-amino-3-(2-naphthyl)propanoyl]amino]-N-(1-carbamoyl-2-hydroxy-propyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide > 10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > 10-(4-azanylbutyl)-19-[(2-azanyl-3-naphthalen-2-yl-propanoyl)amino]-N-(1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide > 10-(4-aminobutyl)-19-[[2-amino-3-(2-naphthyl)propanoyl]amino]-N-(1-carbamoyl-2-hydroxy-propyl)-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide > InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74) > PUDHBTGHUJUUFI-UHFFFAOYSA-N > 2.5 > 1095.467029 > C54H69N11O10S2 > 1096.32336 > CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N > CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N > 406 > 1095.467029 > 0 > 77 > 0 > 9 > 0 > 0 > 0 > 1 > 996 > 1 5 255 > 18 43 8 18 45 8 46 20 3 57 22 3 24 26 3 25 27 3 28 30 3 33 39 8 33 43 8 36 42 3 39 45 8 39 48 8 41 50 3 45 52 8 48 55 8 51 59 8 51 60 8 52 56 8 54 63 3 55 56 8 59 65 8 60 66 8 64 69 8 64 70 8 65 68 8 66 68 8 69 71 8 70 73 8 71 72 8 71 74 8 72 73 8 72 75 8 74 76 8 75 77 8 76 77 8 58 9 3 $$$$