Mrv0541 07041312032D 67 70 0 0 1 0 999 V2000 9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 4.5375 0.0000 O 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 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 C 0 0 0 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 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 Cl 0 0 0 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 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 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 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 5.7750 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 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5703 10.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1006 11.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.4250 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 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 1 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 1 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 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 20 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 6 0 0 0 39 40 1 0 0 0 0 13 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 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 3 52 1 0 0 0 0 52 53 1 6 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 54 63 1 0 0 0 0 63 64 1 1 0 0 0 44 65 1 6 0 0 0 65 66 1 0 0 0 0 65 67 1 6 0 0 0 M END > DBMET00972 > drugbank > CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O > InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1 > MWZWKUKATWMWGS-KJJILEKPSA-N > C48H68Cl2O17 > 987.949 > 986.383356164 > 15 > 135 > -0.9581972248008662 > 101.16093690756563 > 0 > 8 > 0 > 0 > (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate > 5.04 > 6.871537161000001 > -4.71 > 1 > -1 > 4 > -1 > 8.551041275338346 > 5.868526877240638 > -1.377918739786313 > 260.59 > 251.30770000000007 > 12 > 0 > 1.94e-02 g/l > tetrahydrofolic acid > 0 > DBMET00972 > OP-1118 > J4D0XQ65KI $$$$