954 Mrv0541 02231215082D 58 61 0 0 1 0 999 V2000 9.2512 -1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -2.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 -3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0687 0.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -0.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 -0.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 0.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 -2.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -3.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 2.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8696 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 -2.6293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 -2.5116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -2.2051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8225 -1.3802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0877 -2.6058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5436 -0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6590 -2.5822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3801 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5572 -0.1546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9514 -2.1580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9650 -1.3331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2376 -2.2286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8496 0.2696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6861 -0.9325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0318 -1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -3.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 -0.1076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4443 -0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -2.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8015 -2.5352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4209 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 0.3166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0939 -2.1110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2982 1.5657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2846 0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -0.8854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0193 1.9664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5384 1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 1.5422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4834 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4098 -2.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 -3.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 2.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1361 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6102 -2.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 1 1 1 0 0 0 1 26 1 0 0 0 0 24 2 1 6 0 0 0 37 2 1 1 0 0 0 21 3 1 1 0 0 0 23 4 1 1 0 0 0 5 27 1 0 0 0 0 5 39 1 0 0 0 0 28 6 1 6 0 0 0 40 6 1 1 0 0 0 7 37 1 0 0 0 0 7 46 1 0 0 0 0 8 40 1 0 0 0 0 8 49 1 0 0 0 0 9 35 1 0 0 0 0 9 53 1 0 0 0 0 38 10 1 6 0 0 0 42 11 1 1 0 0 0 11 56 1 0 0 0 0 12 39 2 0 0 0 0 47 13 1 1 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 17 15 1 1 0 0 0 15 26 1 0 0 0 0 41 16 1 1 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 1 0 0 0 19 22 1 0 0 0 0 19 30 1 6 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 6 0 0 0 23 27 1 0 0 0 0 23 33 1 6 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 34 1 6 0 0 0 26 35 1 6 0 0 0 27 36 1 6 0 0 0 28 32 1 0 0 0 0 32 39 1 0 0 0 0 32 44 1 1 0 0 0 36 48 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 40 43 1 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 50 1 6 0 0 0 45 46 1 0 0 0 0 46 51 1 1 0 0 0 47 49 1 0 0 0 0 49 52 1 6 0 0 0 53 57 1 0 0 0 0 M END > DB00954 > drugbank > CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@@H]([C@@H]2C)[C@]1(C)O > InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,39+,40-,41-,42-/m1/s1 > InChIKey=WLOHNSSYAXHWNR-PBIGORBISA-N > 15 > 91.5907100555792 > 0 > 5 > 834.545305214 > 0 > C42H78N2O14 > 0 > (1S,2R,3R,6R,7R,8R,9R,10R,12R,13S,15R,17R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one > 2.90 > 2.9477376196666683 > -3.56 > 835.0737 > 1 > 4 > 2 > 12.965988088224563 > 12.485339549152581 > 9.126451864275456 > 196.33 > 212.95349999999993 > 12 > 0 > 2.30e-01 g/l > (1S,2R,3R,6R,7R,8R,9R,10R,12R,13S,15R,17R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one > 0 > DB00954 > approved > Dirithromycin $$$$