Mrv0541 02231217312D 67 72 0 0 1 0 999 V2000 6.8274 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 -0.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 0.3849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1048 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 0.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.5157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5609 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 2.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 2.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 3.7264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4728 4.2859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6914 3.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 4.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 3.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 2.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 5.6756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 6.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 7.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 6.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 7.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 6.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 6.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 5.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 4.7977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0830 5.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5642 4.0040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3778 4.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 3.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4032 3.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 2.3737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1581 2.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 1.6478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6594 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 1.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9411 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7547 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0511 1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2719 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0856 0.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6028 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4164 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3063 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4927 -1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1964 -2.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -2.4102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 -3.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8655 -1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1619 -1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9755 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 0.6186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0530 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 4.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 5.0118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 5.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 6.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 5.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 4.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 3.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 3.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 2.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 13 18 1 1 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 48 54 1 0 0 0 0 39 55 1 0 0 0 0 3 55 1 0 0 0 0 55 56 1 1 0 0 0 20 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 58 63 1 0 0 0 0 57 64 2 0 0 0 0 12 64 1 0 0 0 0 64 65 1 0 0 0 0 11 66 1 0 0 0 0 7 66 1 0 0 0 0 66 67 2 0 0 0 0 M END > DB04220 > drugbank > CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(O)=C(N4CCOCC4)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC4=CN(C)C=CC4)[C@H]1C)=C(O)[C@@H]2C(O)=C3C > InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1 > InChIKey=CHVBGOATCBIEAJ-UDTOXXEUSA-N > 15 > 97.1755960539368 > 0 > 6 > 935.441568425 > 0 > C49H65N3O15 > 0 > 2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate > 2.48 > -1.7480594265062168 > -4.34 > 936.0515 > 1 > 6 > 0 > 11.456851952821856 > -1.2924531284797824 > 7.1331817752078965 > 243.31999999999996 > 254.27030000000008 > 9 > 0 > 4.24e-02 g/l > 2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate > 0 > DB04220 > experimental > Rifamycin Cgp 4832 $$$$