Mrv1718010261720102D 113119 0 0 1 0 999 V2000 -1.7700 2.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 1.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.9547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7687 1.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 -0.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 0.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 0.5454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3172 1.3701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -1.4520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1975 -1.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -2.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.8856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -3.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -3.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -4.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -4.0096 0.0000 H 0 0 0 0 0 0 0 0 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0 0 0 0 0 2.8724 0.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 2.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 1.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 2.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.2895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8183 0.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.3749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7183 1.1208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 1.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 1.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 2.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 3.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 3.2295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 4.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 3.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 4.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 3.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 3.2426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 2.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 0.5217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4705 1.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 1.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 0.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 1.7386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -1.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -0.6927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -0.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -1.1411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -1.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 -1.1378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 0.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1977 1.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 1.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6254 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 -0.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 0.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4857 2.1848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 3.0119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 2.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 0.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -2.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 -2.7588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 0.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 12 21 1 0 0 0 0 21 22 2 0 0 0 0 23 21 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 23 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 35 32 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 41 38 1 0 0 0 0 41 35 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 49 41 1 0 0 0 0 49 23 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 56 65 1 0 0 0 0 65 66 1 0 0 0 0 51 67 1 0 0 0 0 67 68 1 6 0 0 0 68 69 1 0 0 0 0 67 70 1 0 0 0 0 8 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 67 73 1 0 0 0 0 11 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 74 77 1 0 0 0 0 73 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 10 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 82 85 1 0 0 0 0 3 86 1 0 0 0 0 86 87 1 1 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 2 0 0 0 0 93 94 1 0 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 95 97 2 0 0 0 0 97 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 92101 1 0 0 0 0 101102 1 0 0 0 0 86103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 108109 1 0 0 0 0 108110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 103112 1 0 0 0 0 112113 1 0 0 0 0 M END > DBMET01759 > drugbank > [H]O[C@@]([H])(C(=O)O[C@]1([H])C(=C2[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]3(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O)[C@@]4([H])OC([H])([H])[C@@]4(OC(=O)C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@](O[H])(C1([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H] > InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36+,37-,39+,40-,45-,46+,47+/m0/s1 > NDCWHEDPSFRTDA-ZYWDROJESA-N > C47H51NO15 > 869.917 > 869.325869946 > 11 > 114 > 87.36475120844906 > 0 > 5 > 0 > 0 > (1S,2S,3S,4S,7R,8S,9R,10S,12R,15S)-4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 2.88 > 2.848545338999998 > -4.95 > 1 > 7 > 0 > 12.5900822635734 > 11.861396668877399 > -1.1767968379572524 > 241.51999999999995 > 219.39159999999995 > 14 > 0 > 9.82e-03 g/l > (1S,2S,3S,4S,7R,8S,9R,10S,12R,15S)-4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 0 > DBMET01759 > 6α-hydroxypaclitaxel $$$$