Mrv1909 03042003352D 68 75 0 0 0 0 999 V2000 2.0451 -1.9803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3252 -2.3906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3252 -3.1230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0451 -1.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 1.3803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7609 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -3.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -3.1230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 3.2362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0451 -3.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2425 0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 3.3015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1127 2.3438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8069 -0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 3.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 3.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 2.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3794 2.5453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7799 1.3803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5268 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 3.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9583 1.3803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6857 2.0971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8069 0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3794 3.3635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0641 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 3.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 -1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -0.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 2.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0912 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 1.3803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7799 0.5517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0641 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -1.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 -4.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 2.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 2.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 1.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 -3.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7726 4.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0315 3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 2.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 4.1261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 2.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -4.0772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.5145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 23 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 7 1 0 0 0 0 5 12 1 6 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 15 4 1 0 0 0 0 16 14 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 13 1 0 0 0 0 20 18 1 0 0 0 0 21 27 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 25 16 1 0 0 0 0 26 12 1 0 0 0 0 27 19 1 0 0 0 0 28 15 1 1 0 0 0 29 17 1 0 0 0 0 30 35 2 0 0 0 0 10 31 1 1 0 0 0 5 32 1 1 0 0 0 22 33 1 6 0 0 0 34 32 2 0 0 0 0 35 47 1 0 0 0 0 36 9 1 0 0 0 0 37 9 2 0 0 0 0 38 4 2 0 0 0 0 39 37 1 0 0 0 0 40 34 1 0 0 0 0 41 28 1 0 0 0 0 42 41 1 0 0 0 0 43 44 1 0 0 0 0 44 39 2 0 0 0 0 2 45 1 6 0 0 0 26 46 1 1 0 0 0 42 47 1 1 0 0 0 11 48 1 1 0 0 0 21 49 1 1 0 0 0 20 50 1 6 0 0 0 27 51 1 6 0 0 0 52 7 1 0 0 0 0 53 30 1 0 0 0 0 25 54 1 6 0 0 0 29 55 1 6 0 0 0 40 56 1 6 0 0 0 43 57 1 6 0 0 0 58 46 1 0 0 0 0 59 46 1 0 0 0 0 60 50 1 0 0 0 0 61 51 1 0 0 0 0 62 59 1 0 0 0 0 63 58 1 0 0 0 0 64 62 1 0 0 0 0 3 11 1 0 0 0 0 8 36 1 0 0 0 0 24 5 1 0 0 0 0 22 30 1 0 0 0 0 26 40 1 0 0 0 0 64 63 1 0 0 0 0 10 25 1 0 0 0 0 21 29 1 0 0 0 0 13 65 1 6 0 0 0 2 1 1 0 0 0 0 14 66 1 6 0 0 0 3 2 1 0 0 0 0 3 67 1 6 0 0 0 1 68 1 1 0 0 0 M END > DB11400 > drugbank > [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@@]4([H])C[C@H](OC)[C@@H](O[C@@]5([H])C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C4CCCCC4)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O > InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 > QLFZZSKTJWDQOS-YDBLARSUSA-N > C50H74O14 > 899.128 > 898.507857063 > 13 > 138 > -4.429876357542607e-06 > 87.68619907307121 > 0 > 3 > 0 > 0 > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 4.31 > 6.273844352333334 > -5.18 > 1 > 0 > 8 > 0 > 13.16909773597949 > 12.467904935832085 > -3.4490751341800174 > 170.06 > 238.57960000000008 > 7 > 0 > 5.99e-03 g/l > 4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid > 0 > DB11400 > vet_approved > Doramectin > Doramectin; Doramectina; Doramectine; Doramectinum $$$$