Mrv0541 02231217042D 67 72 0 0 1 0 999 V2000 0.0270 -2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6753 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2002 1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.8205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4540 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -7.6799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -8.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 -6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 3 44 1 0 0 0 0 44 45 2 0 0 0 0 38 46 1 1 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 48 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 57 62 1 0 0 0 0 62 63 2 0 0 0 0 54 63 1 0 0 0 0 52 64 1 0 0 0 0 64 65 1 0 0 0 0 49 65 1 0 0 0 0 64 66 1 6 0 0 0 66 67 1 0 0 0 0 M END > DB03621 > drugbank > CC[C@H]1\C=C(C)\[C@H](O)[C@H](C)C[C@@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OC2=CC=C3N(C)C=CC3=C2)[C@@H](C1)OC > InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1 > InChIKey=APSPCHLQXFEUHG-ZOQAXNDZSA-N > 12 > 101.24698238706725 > 0 > 3 > 936.534740528 > 0 > C52H76N2O13 > 0 > (1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone > 4.48 > 6.957271855333335 > -5.31 > 937.1654 > 1 > 6 > 0 > 14.15606129099368 > 9.955606284186796 > -2.9370881516892027 > 192.51999999999995 > 252.65679999999995 > 8 > 0 > 4.55e-03 g/l > (1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methylindol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone > 0 > DB03621 > experimental > L-709,587 $$$$