Mrv1909 01292016042D 73 76 0 0 0 0 999 V2000 0.4286 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 2.0713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2982 -2.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4103 -3.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -1.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -1.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5800 0.3988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8723 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 2.8889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 2.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -0.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -3.1851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7374 -2.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -4.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 0.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.8187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4849 1.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 2.0264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9233 1.6047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9074 0.7863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1763 0.3895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2288 2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 0.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 2.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1054 2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 3.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 2.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 0.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8353 4.0025 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2661 3.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2479 1.5314 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.8238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3183 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -1.5337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3552 -1.5358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7756 -0.8296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3605 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -0.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8512 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -1.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32 36 1 1 0 0 0 17 18 1 0 0 0 0 34 37 1 1 0 0 0 35 38 1 1 0 0 0 3 19 1 6 0 0 0 38 39 1 0 0 0 0 14 7 2 0 0 0 0 33 40 1 6 0 0 0 2 20 1 0 0 0 0 40 41 1 0 0 0 0 7 8 1 0 0 0 0 41 42 1 0 0 0 0 17 21 1 6 0 0 0 42 43 2 0 0 0 0 8 9 1 0 0 0 0 43 44 1 0 0 0 0 15 22 1 0 0 0 0 44 45 2 0 0 0 0 1 3 1 0 0 0 0 45 46 1 0 0 0 0 10 23 1 0 0 0 0 46 47 2 0 0 0 0 47 42 1 0 0 0 0 10 11 1 0 0 0 0 41 48 2 0 0 0 0 4 24 1 0 0 0 0 43 49 1 0 0 0 0 11 15 2 0 0 0 0 49 50 1 0 0 0 0 24 25 1 1 0 0 0 44 51 1 0 0 0 0 4 9 1 1 0 0 0 45 52 1 0 0 0 0 24 26 1 0 0 0 0 46 53 1 0 0 0 0 4 5 1 0 0 0 0 47 54 1 0 0 0 0 8 27 2 0 0 0 0 16 55 1 1 0 0 0 5 6 1 0 0 0 0 55 56 1 0 0 0 0 7 28 1 0 0 0 0 21 57 1 0 0 0 0 56 58 1 0 0 0 0 12 13 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 56 62 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 6 10 2 0 0 0 0 61 63 1 0 0 0 0 18 2 2 0 0 0 0 61 64 1 0 0 0 0 2 3 1 0 0 0 0 60 65 1 1 0 0 0 1 12 1 0 0 0 0 65 66 1 0 0 0 0 15 16 1 0 0 0 0 66 67 1 0 0 0 0 30 35 1 0 0 0 0 67 68 1 0 0 0 0 31 32 1 0 0 0 0 58 69 1 6 0 0 0 32 33 1 0 0 0 0 59 70 1 6 0 0 0 33 34 1 0 0 0 0 66 71 2 0 0 0 0 34 35 1 0 0 0 0 67 72 1 0 0 0 0 16 17 1 0 0 0 0 56 73 1 1 0 0 0 M END > DB08874 > drugbank > [H][C@@]1(O[C@@H]2[C@@H](CC)\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)C4=C(CC)C(Cl)=C(O)C(Cl)=C4O)[C@H](O)[C@@H]3OC)\C(=O)O[C@@H](C\C=C(/C)\C=C2/C)[C@@H](C)O)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O > InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 > ZVGNESXIJDCBKN-UUEYKCAUSA-N > C52H74Cl2O18 > 1058.05 > 1056.4252209 > 15 > 146 > 0.042175470166576884 > 109.15424042406922 > 0 > 7 > 0 > 0 > (2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-{[(2R,3S,4R,5S)-3,4-dihydroxy-6,6-dimethyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-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 > 5.59 > 8.556184696666666 > -4.93 > 1 > -1 > 4 > -1 > 8.551055592969377 > 5.868526907082163 > -1.3772298889059238 > 266.65999999999997 > 269.6606 > 15 > 0 > 1.25e-02 g/l > fidaxomicin > 0 > DB08874 > approved > Fidaxomicin > Difimicin ; Fidaxomicin; Fidaxomicina; Lipiarmicin; Lipiarmycin; Lipiarrmycin; Tiacumicin B > Dificid; Dificlir $$$$