Mrv0541 05041400402D 112119 0 0 1 0 999 V2000 10.9132 2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4552 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7394 4.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1162 8.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 3.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 4.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2793 1.6906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1054 0.2978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5457 4.2587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6611 1.1289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2328 7.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7868 3.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1411 5.7564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4724 0.8759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9265 4.6835 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2123 -1.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7041 6.0681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6013 0.1471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4197 7.0080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3585 3.7746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0060 0.1814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1788 3.8858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3786 -1.2114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4684 5.7664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0280 0.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1412 7.4315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4773 4.6027 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1219 1.6479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5973 -0.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1045 4.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4319 0.3170 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5583 6.8991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0092 3.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4005 6.1605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1597 0.2414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6042 3.2616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8978 -0.5123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1435 6.2740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2748 1.5680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8777 7.0102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2658 4.9159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0899 2.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9830 1.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1850 3.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 2.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7652 8.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 3.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 4.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2945 0.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4923 5.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6718 -1.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0648 5.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 7.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 3.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3681 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9841 3.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 -1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5789 4.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 0.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 8.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 5.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8150 1.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7864 3.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 0.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0137 7.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 6.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 4.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5361 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7757 5.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 -0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 7.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 5.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7320 2.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9269 0.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2888 5.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2327 0.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4085 7.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 2.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 5.3314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0628 0.2997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6953 5.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1299 -1.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 6.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -0.3003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6991 6.6064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 4.0376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7601 -0.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4257 3.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 -2.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2296 5.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 0.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 7.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 4.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9463 1.6157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0862 -1.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9156 5.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 -0.4796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 7.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 2.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 6.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3732 -0.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3992 3.4821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -1.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8729 6.6595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 1.5372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4858 7.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 5.5412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 9 2 1 6 0 0 0 10 3 1 6 0 0 0 11 4 1 6 0 0 0 12 5 1 1 0 0 0 13 6 1 6 0 0 0 14 7 1 6 0 0 0 22 15 1 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 8 1 0 0 0 0 29 15 1 0 0 0 0 30 9 1 0 0 0 0 30 17 1 0 0 0 0 31 10 1 0 0 0 0 31 16 1 0 0 0 0 32 11 1 0 0 0 0 32 19 1 0 0 0 0 33 12 1 0 0 0 0 33 18 1 0 0 0 0 34 13 1 0 0 0 0 34 21 1 0 0 0 0 35 14 1 0 0 0 0 35 20 1 0 0 0 0 36 22 1 0 0 0 0 37 23 1 0 0 0 0 38 24 1 0 0 0 0 39 25 1 0 0 0 0 40 26 1 0 0 0 0 41 27 1 0 0 0 0 42 28 1 0 0 0 0 43 1 1 0 0 0 0 44 2 1 0 0 0 0 45 3 1 0 0 0 0 46 4 1 0 0 0 0 47 5 1 0 0 0 0 48 6 1 0 0 0 0 49 7 1 0 0 0 0 15 50 1 6 0 0 0 16 51 1 6 0 0 0 17 52 1 6 0 0 0 18 53 1 1 0 0 0 19 54 1 6 0 0 0 20 55 1 6 0 0 0 21 56 1 6 0 0 0 22 57 1 1 0 0 0 23 58 1 1 0 0 0 24 59 1 1 0 0 0 25 60 1 6 0 0 0 26 61 1 1 0 0 0 27 62 1 1 0 0 0 28 63 1 1 0 0 0 64 8 1 0 0 0 0 64 36 1 0 0 0 0 65 10 1 0 0 0 0 65 37 1 0 0 0 0 66 9 1 0 0 0 0 66 38 1 0 0 0 0 67 12 1 0 0 0 0 67 39 1 0 0 0 0 68 11 1 0 0 0 0 68 40 1 0 0 0 0 69 14 1 0 0 0 0 69 41 1 0 0 0 0 70 13 1 0 0 0 0 70 42 1 0 0 0 0 71 29 1 0 0 0 0 71 37 1 0 0 0 0 72 30 1 0 0 0 0 72 36 1 0 0 0 0 73 31 1 0 0 0 0 73 39 1 0 0 0 0 74 32 1 0 0 0 0 74 38 1 0 0 0 0 75 33 1 0 0 0 0 75 41 1 0 0 0 0 76 34 1 0 0 0 0 76 40 1 0 0 0 0 77 35 1 0 0 0 0 77 42 1 0 0 0 0 8 78 1 1 0 0 0 9 79 1 1 0 0 0 10 80 1 1 0 0 0 11 81 1 1 0 0 0 12 82 1 6 0 0 0 13 83 1 1 0 0 0 14 84 1 1 0 0 0 15 85 1 1 0 0 0 16 86 1 1 0 0 0 17 87 1 1 0 0 0 18 88 1 6 0 0 0 19 89 1 1 0 0 0 20 90 1 1 0 0 0 21 91 1 1 0 0 0 22 92 1 6 0 0 0 23 93 1 6 0 0 0 24 94 1 6 0 0 0 25 95 1 1 0 0 0 26 96 1 6 0 0 0 27 97 1 6 0 0 0 28 98 1 6 0 0 0 29 99 1 6 0 0 0 30100 1 6 0 0 0 31101 1 6 0 0 0 32102 1 6 0 0 0 33103 1 1 0 0 0 34104 1 6 0 0 0 35105 1 6 0 0 0 36106 1 6 0 0 0 37107 1 6 0 0 0 38108 1 6 0 0 0 39109 1 1 0 0 0 40110 1 6 0 0 0 41111 1 6 0 0 0 42112 1 6 0 0 0 M END > DB03995 > drugbank > [H][C@]1(CO)O[C@]2([H])O[C@]3([H])[C@@]([H])(CO)O[C@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@]([H])(O[C@]5([H])[C@@]([H])(CO)O[C@]([H])(O[C@]6([H])[C@@]([H])(CO)O[C@]([H])(O[C@]7([H])[C@@]([H])(CO)O[C@]([H])(O[C@]8([H])[C@@]([H])(CO)O[C@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]8([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O > InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 > WHGYBXFWUBPSRW-FOUAGVGXSA-N > C42H70O35 > 1134.9842 > 1134.36976401 > 35 > 147 > -1.192815132969486e-05 > 104.19319490628466 > 0 > 21 > 0 > 0 > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol > -2.27 > -12.395849519666665 > -0.10 > 1 > 0 > 8 > 0 > 11.880054935891854 > 11.512279465576539 > -3.685487729231746 > 554.0500000000003 > 226.89310000000026 > 7 > 0 > 9.10e+02 g/l > biotin > 0 > DB03995 > EXPT00638 > experimental > Betadex > beta-cyclodextrin; Betadex; Cyclodextrin B; Cycloheptaamylose; Cycloheptaglucan; Cyclomaltoheptaose > Betadex sulfobutyl ether sodium $$$$