Mrv1718003261822352D 67 72 0 0 0 0 999 V2000 -0.0425 0.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 1.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 0.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 0.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -2.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 1.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 2.7289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -2.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 1.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 5.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 5.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 2.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 5.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -4.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 3.9751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 3.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.4479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6959 1.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2014 0.9879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1560 0.6041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5392 1.3509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9790 0.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9383 2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5214 1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2835 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -4.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -4.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 -3.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -5.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -5.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -3.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -4.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 1.9799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0343 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 2.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 2.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 3.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 2.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 4.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 4.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 3.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 3.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 4.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 4.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 38 1 0 0 0 0 20 2 1 1 0 0 0 24 3 1 1 0 0 0 26 4 1 6 0 0 0 4 43 1 0 0 0 0 5 39 1 0 0 0 0 5 46 1 0 0 0 0 6 41 1 0 0 0 0 6 45 1 0 0 0 0 7 38 2 0 0 0 0 8 45 1 0 0 0 0 8 49 1 0 0 0 0 9 46 2 0 0 0 0 10 48 2 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 12 57 1 0 0 0 0 13 56 2 0 0 0 0 14 59 2 0 0 0 0 15 64 2 0 0 0 0 16 35 1 0 0 0 0 16 37 1 0 0 0 0 16 44 1 0 0 0 0 17 55 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 58 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 6 0 0 0 23 26 1 0 0 0 0 23 29 1 6 0 0 0 24 27 1 0 0 0 0 26 32 1 0 0 0 0 27 31 1 1 0 0 0 27 34 1 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 30 39 1 0 0 0 0 32 41 2 0 0 0 0 33 36 1 0 0 0 0 34 42 2 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 40 46 1 0 0 0 0 42 51 1 0 0 0 0 45 48 1 0 0 0 0 45 53 1 1 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 49 54 1 0 0 0 0 50 52 2 0 0 0 0 50 56 1 0 0 0 0 51 60 2 0 0 0 0 52 57 1 0 0 0 0 52 59 1 0 0 0 0 54 57 2 0 0 0 0 54 63 1 0 0 0 0 55 56 1 0 0 0 0 55 58 2 0 0 0 0 58 59 1 0 0 0 0 60 64 1 0 0 0 0 60 67 1 0 0 0 0 61 66 1 0 0 0 0 62 65 1 0 0 0 0 M END > DB04220 > drugbank > CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)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)CC(=O)OCC3CCCN(C)C3)[C@@H]1C)=C(N1CCOCC1)C2=O > 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)22-33(53)64-24-31-14-11-16-51(8)23-31/h10,12-13,15,19,25,27-29,31-32,40-41,45,55-57H,11,14,16-18,20-24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,31?,32-,40-,41+,45+,49-/m0/s1 > FRCBXOTYSDSELT-DUULCSDKSA-N > C49H65N3O15 > 936.065 > 935.441568405 > 15 > 132 > 97.81917023700547 > 0 > 4 > 0 > 0 > 1-(1-methylpiperidin-3-yl)methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl propanedioate > 3.56 > 2.130702912982131 > -4.77 > 1 > 6 > 0 > 12.003366810369513 > 6.777098194234386 > 9.125968831419538 > 237.0 > 249.76930000000002 > 9 > 0 > 1.60e-02 g/l > 1-(1-methylpiperidin-3-yl)methyl (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl propanedioate > 0 > DB04220 > EXPT02784 > experimental > CGP 4832 $$$$