Mrv1909 12072015172D 64 66 0 0 0 0 999 V2000 -4.9425 0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6356 -1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 -1.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 -2.4845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3306 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6157 -2.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 -2.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -2.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3742 -1.5578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5821 -1.0430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5821 -0.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4019 0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 1.0520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6851 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 1.4718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1544 2.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 0.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 1.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -1.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.2091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0745 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.2456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6403 -0.4594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6684 0.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.4149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3500 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 1.5887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3168 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 1.1973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3788 1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 1.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 0.4149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3801 0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 0.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 2.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -0.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -0.0478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7430 -0.4228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2998 -0.0747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 0.5801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -0.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5029 -2.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -3.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -3.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 2.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 2.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7411 3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 3.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 6 0 0 0 18 16 1 0 0 0 0 18 19 1 6 0 0 0 20 18 1 0 0 0 0 1 20 2 0 0 0 0 14 21 1 6 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 13 24 1 6 0 0 0 25 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 1 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 34 32 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 36 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 36 41 2 0 0 0 0 42 34 1 0 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 30 44 1 0 0 0 0 32 45 1 1 0 0 0 28 46 1 1 0 0 0 28 47 1 0 0 0 0 47 48 1 0 0 0 0 48 25 1 0 0 0 0 48 49 1 6 0 0 0 47 50 1 1 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 27 53 1 1 0 0 0 25 54 1 6 0 0 0 12 55 1 6 0 0 0 56 55 1 0 0 0 0 11 57 1 6 0 0 0 57 60 1 0 0 0 0 60 58 2 0 0 0 0 60 59 1 0 0 0 0 19 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > DB15981 > drugbank > [H][C@@]1(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)CC)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)[C@@]([H])(O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C > InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 > NVBREHSOJSEKBQ-ZQMZUEOGSA-N > C45H73NO16 > 884.07 > 883.492935275 > 13 > 135 > 0.9698454618201169 > 95.18593863984523 > 0 > 2 > 0 > 0 > (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-10-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate > 3.75 > 4.3580373819999965 > -4.57 > 1 > 1 > 3 > 1 > 13.823358727953497 > 12.710097573392567 > 8.507381268468968 > 212.11999999999998 > 224.8119000000001 > 17 > 0 > 2.38e-02 g/l > levomethadone hydrochloride > 0 > DB15981 > experimental > Josamycin propionate > Josamycin propionate $$$$