27991 Wcorina 10100417233D 1 1.00000 0.00000 CORINA evaluation license 3.40 0067 02.08.2006 138141 0 1 0 0 0 0 0999 V2000 0.0320 -1.3187 0.8192 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.9811 1.7083 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 1.2727 -2.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -0.5739 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8097 2.6284 -5.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 2.1753 2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 1.5509 6.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 2.9638 5.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 3.3583 6.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 5.7548 -5.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -0.5821 7.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -0.4240 3.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 5.8159 4.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8631 -1.0189 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -0.4350 -1.5874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.3844 -4.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.3046 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7418 3.7159 -5.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 3.0248 4.4097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 2.7482 7.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2279 -1.9067 -4.4659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 1.5309 7.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -1.5733 5.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 3.8233 4.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 7.1373 -6.4678 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 -3.2897 -6.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0871 -4.0613 -4.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 7.0871 5.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -0.6650 -2.8195 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6838 -0.5937 -3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 0.2334 -3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -0.2509 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.4006 -2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -0.4035 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -0.1565 0.8376 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5814 1.4203 -4.1866 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7963 -1.4565 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7285 0.8832 -5.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 2.6307 -4.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4193 -0.2677 -4.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 1.5240 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 2.0520 3.6818 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5664 -0.8048 -5.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 2.7467 3.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 3.5545 6.4684 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5155 2.6277 5.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 4.8926 -5.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 4.3557 5.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 3.1852 4.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 1.9245 8.0505 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4610 -2.4521 2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 2.7320 7.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 5.4031 6.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.7702 9.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -0.2949 6.2377 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7584 -2.7669 3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 5.9582 -5.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 0.1942 7.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 0.7380 5.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 -1.4973 4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3617 -3.0648 -5.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6403 1.9293 10.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 6.1160 5.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 0.2676 4.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 1.2163 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 1.8755 10.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6923 0.0156 5.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 0.0942 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 0.4450 12.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 1.1042 10.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 0.3870 11.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8136 -0.4153 4.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -0.3365 2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7614 -0.5951 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -1.6495 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 -0.0795 -4.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -1.5916 -4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 1.3019 -3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -0.0084 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 -1.1958 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 0.5027 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 0.6020 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 -0.3131 -4.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 1.6981 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 -1.6362 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 -2.2855 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -0.2324 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3337 0.5231 -5.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 1.6806 -5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8142 0.0924 -3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6995 -1.0651 -4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 1.2283 4.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2863 -0.0074 -5.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 -1.1649 -6.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0537 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 3.6175 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6776 3.7178 -4.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 3.8803 4.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 4.2354 7.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 4.6148 -6.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 5.2753 -5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 4.8537 4.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 3.6822 5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 2.2561 8.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 1.0319 8.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -1.3792 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 -2.9828 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 4.9122 7.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 6.1245 6.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 3.1321 9.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 3.6189 8.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -0.4476 6.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -3.4753 3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -3.2012 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 2.1741 6.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 1.6931 5.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 0.8591 4.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -2.4217 6.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5579 4.1055 4.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3397 4.0004 3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5787 7.8232 -6.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 7.3000 -6.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 1.2616 11.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 2.4364 9.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1684 -2.6343 -6.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9746 -4.1039 -6.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4992 -3.9026 -3.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1867 -4.9231 -4.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 0.1553 6.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 0.2960 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 7.5460 5.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 7.3271 6.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.1126 12.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8373 1.0625 10.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -0.2158 12.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7301 -0.6124 4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5422 -0.4714 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4318 -0.3027 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 51 1 0 0 0 0 3 33 2 0 0 0 0 4 34 2 0 0 0 0 5 39 2 0 0 0 0 6 41 2 0 0 0 0 7 46 2 0 0 0 0 8 49 2 0 0 0 0 9 52 2 0 0 0 0 10 57 2 0 0 0 0 11 58 2 0 0 0 0 12 60 2 0 0 0 0 13 63 2 0 0 0 0 14 74 1 0 0 0 0 14138 1 0 0 0 0 15 29 1 0 0 0 0 15 32 1 0 0 0 0 15 34 1 0 0 0 0 16 33 1 0 0 0 0 16 36 1 0 0 0 0 16 83 1 0 0 0 0 17 35 1 0 0 0 0 17 41 1 0 0 0 0 17 87 1 0 0 0 0 18 39 1 0 0 0 0 18 47 1 0 0 0 0 18 97 1 0 0 0 0 19 42 1 0 0 0 0 19 46 1 0 0 0 0 19 98 1 0 0 0 0 20 45 1 0 0 0 0 20 52 1 0 0 0 0 20104 1 0 0 0 0 21 43 1 0 0 0 0 21 61 2 0 0 0 0 22 50 1 0 0 0 0 22 58 1 0 0 0 0 22115 1 0 0 0 0 23 55 1 0 0 0 0 23 60 1 0 0 0 0 23118 1 0 0 0 0 24 49 1 0 0 0 0 24119 1 0 0 0 0 24120 1 0 0 0 0 25 57 1 0 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 26 61 1 0 0 0 0 26125 1 0 0 0 0 26126 1 0 0 0 0 27 61 1 0 0 0 0 27127 1 0 0 0 0 27128 1 0 0 0 0 28 63 1 0 0 0 0 28131 1 0 0 0 0 28132 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 75 1 0 0 0 0 30 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 40 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 40 43 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 42 44 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 43 94 1 0 0 0 0 44 49 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 45 99 1 0 0 0 0 47 57 1 0 0 0 0 47100 1 0 0 0 0 47101 1 0 0 0 0 48 53 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 50 52 1 0 0 0 0 50 54 1 0 0 0 0 50105 1 0 0 0 0 51 56 1 0 0 0 0 51106 1 0 0 0 0 51107 1 0 0 0 0 53 63 1 0 0 0 0 53108 1 0 0 0 0 53109 1 0 0 0 0 54 62 1 0 0 0 0 54110 1 0 0 0 0 54111 1 0 0 0 0 55 58 1 0 0 0 0 55 59 1 0 0 0 0 55112 1 0 0 0 0 56 60 1 0 0 0 0 56113 1 0 0 0 0 56114 1 0 0 0 0 59 64 1 0 0 0 0 59116 1 0 0 0 0 59117 1 0 0 0 0 62 65 2 0 0 0 0 62 66 1 0 0 0 0 64 67 2 0 0 0 0 64 68 1 0 0 0 0 65 69 1 0 0 0 0 65123 1 0 0 0 0 66 70 2 0 0 0 0 66124 1 0 0 0 0 67 72 1 0 0 0 0 67129 1 0 0 0 0 68 73 2 0 0 0 0 68130 1 0 0 0 0 69 71 2 0 0 0 0 69133 1 0 0 0 0 70 71 1 0 0 0 0 70134 1 0 0 0 0 71135 1 0 0 0 0 72 74 2 0 0 0 0 72136 1 0 0 0 0 73 74 1 0 0 0 0 73137 1 0 0 0 0 M END > 27991 > 1 > 2040 > 15 > 13 > 19 > AAADcfB//ABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASxBoPAAgCoAiFSNAACAAEgIAAIiIGOCIgIZjqC0TOUcAAk1hGImAedy6COIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 1-[7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide > N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide > N-[1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide > 1-[7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide > InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52) > NFLWUMRGJYTJIN-UHFFFAOYSA-N > -4 > 1068.426956 > C46H64N14O12S2 > 1069.21696 > C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N > C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N > 489 > 1068.426956 > 0 > 74 > 0 > 7 > 0 > 0 > 0 > 1 > 1001 > 1 5 255 > 29 75 3 35 82 3 36 84 3 42 92 3 45 99 3 50 105 3 55 112 3 62 65 8 62 66 8 64 67 8 64 68 8 65 69 8 66 70 8 67 72 8 68 73 8 69 71 8 70 71 8 72 74 8 73 74 8 $$$$