Mrv1909 05201914582D 146150 0 0 1 0 999 V2000 14.0432 -5.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2233 -4.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1494 -5.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9580 -4.0838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1582 -4.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3226 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3544 -5.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4807 -4.2967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9183 -5.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4560 -5.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8188 -6.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5707 -6.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7653 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2079 -6.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9383 -3.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7846 -2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9240 -2.3507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7737 -3.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8042 -3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5908 -3.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9886 -3.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5208 -1.7776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2431 -0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0780 -0.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7916 -0.2823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5441 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2459 0.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7068 1.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 0.5280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7502 1.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1724 1.9227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 2.7332 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 3.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 3.2499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1384 4.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 4.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 5.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3773 6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 6.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 6.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 7.5176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 7.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 7.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 8.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 6.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 7.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 8.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 7.3706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8580 8.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 8.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7980 9.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 10.0340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9383 10.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6259 11.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 11.1296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3434 6.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4942 6.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 5.3822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0725 5.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6075 4.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3102 4.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4831 5.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9884 3.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7053 4.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4621 5.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 5.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5755 6.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6396 6.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5975 3.2483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0638 2.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9052 2.3415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6059 1.9002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2447 2.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6797 3.6304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0017 2.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1319 1.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6924 0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4756 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1913 -0.0623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8961 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6364 -0.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0501 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8374 -1.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3646 -2.2803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2698 -2.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1043 -2.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9654 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6647 -3.1209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3874 -1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2828 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7272 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2568 -4.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3246 2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 1.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 0.6194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2165 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1766 -0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 -1.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -1.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -2.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 0.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 0.9685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 1.1003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5708 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -1.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3901 0.8180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 1.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1361 2.5685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8296 3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 4.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6633 3.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6665 4.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 2.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3330 3.5459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3111 1.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1359 1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3748 1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6976 0.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0402 1.0681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0457 0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8933 -0.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7438 -0.6628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8318 -0.8678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1679 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -3.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -4.9798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4663 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -2.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1986 -0.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 0 0 0 0 8 9 1 6 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 0 0 0 0 27 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 40 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 42 50 1 6 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 53 51 1 0 0 0 0 53 54 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 53 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 64 62 1 0 0 0 0 64 65 1 1 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 67 1 0 0 0 0 69 70 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 78 76 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 78 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 86 84 1 0 0 0 0 86 87 1 6 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 89 1 0 0 0 0 91 92 1 6 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 91 97 1 0 0 0 0 97 98 1 0 0 0 0 4 98 1 0 0 0 0 98 99 2 0 0 0 0 38100 1 0 0 0 0 100101 2 0 0 0 0 100102 1 0 0 0 0 103102 1 0 0 0 0 103104 1 1 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 110111 2 0 0 0 0 105111 1 0 0 0 0 103112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115114 1 0 0 0 0 115116 1 6 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 117119 2 0 0 0 0 115120 1 0 0 0 0 120121 2 0 0 0 0 120122 1 0 0 0 0 123122 1 0 0 0 0 123124 1 1 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 125127 2 0 0 0 0 123128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 134133 1 0 0 0 0 134130 1 1 0 0 0 134135 1 0 0 0 0 135136 2 0 0 0 0 135137 1 0 0 0 0 138137 1 0 0 0 0 138139 1 6 0 0 0 139140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 1 0 0 0 0 138144 1 1 0 0 0 144145 2 0 0 0 0 144146 1 0 0 0 0 33146 1 1 0 0 0 M END > DB15195 > drugbank > CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2 > InChI=1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(82(141)110-57(37-115)80(139)108-55(35-65(123)124)78(137)105-52(79(138)113-67)31-43-13-6-5-7-14-43)112-73(132)46(15-8-9-27-88)102-83(142)60-18-12-30-114(60)85(144)56(36-66(125)126)109-76(135)53(33-62(90)118)107-75(134)51(106-81(58)140)32-44-19-21-45(116)22-20-44/h5-7,13-14,19-22,40-42,46-60,67,115-116H,8-12,15-18,23-39,88H2,1-4H3,(H2,89,117)(H2,90,118)(H,97,130)(H,98,129)(H,99,127)(H,100,131)(H,101,136)(H,102,142)(H,103,143)(H,104,128)(H,105,137)(H,106,140)(H,107,134)(H,108,139)(H,109,135)(H,110,141)(H,111,133)(H,112,132)(H,113,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,91,92,95)(H4,93,94,96)/t41-,42?,46?,47-,48?,49-,50-,51-,52-,53?,54-,55-,56-,57?,58-,59-,60-,67-/m0/s1 > CQXYENUJCPYPTI-YXJUDSKISA-N > C87H129N27O30S2 > 2097.27 > 2095.88400821 > 37 > 275 > 203.69953823862568 > 0 > 32 > 0 > 0 > 3-[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,49S,52S,55S)-40-(4-aminobutyl)-28-benzyl-4,7-bis(3-carbamimidamidopropyl)-22-(2-carbamoylethyl)-52-(carbamoylmethyl)-16,31,49-tris(carboxymethyl)-34-(hydroxymethyl)-55-[(4-hydroxyphenyl)methyl]-10,19-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57-octadecaoxo-25-(propan-2-yl)-59,60-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56-octadecaazatricyclo[35.20.4.0^{43,47}]henhexacontan-13-yl]propanoic acid > -1.54 > -19.477192045119896 > -3.77 > 1 > 5 > -1 > 3.3159524495153203 > 2.8716857334579617 > 12.192535198620687 > 940.6700000000003 > 528.2083000000001 > 32 > 0 > 3.57e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15195 > investigational > Mibenratide > JNJ-54452840; Mibenratide $$$$