Mrv1909 03042002562D 100110 0 0 0 0 999 V2000 -7.5738 -6.3553 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.0543 -4.9359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -1.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 0.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 2.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 3.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 3.6161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -0.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 -1.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 4.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 1.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3893 5.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1209 -0.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 0.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0006 1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 0.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 0.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 -1.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 1.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 -3.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7054 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0002 -2.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2349 -3.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2238 -6.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -1.0281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 -0.2031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6459 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5556 3.6192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6356 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 4.3354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6421 0.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5610 5.0482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3860 5.0450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2730 2.3146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1101 -1.0396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5601 2.7299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0612 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 4.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3717 -1.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 0.0891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2829 1.4554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2959 -0.6269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8807 -1.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8077 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2629 5.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 5.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6207 4.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -1.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5391 -0.2146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2904 -2.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -1.0396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2536 0.1978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8259 -0.2146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3970 -1.0396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8259 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1114 -1.4521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3970 -0.2146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5307 -1.3462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1052 6.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 -2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 -2.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7118 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 -2.7782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7654 -2.0654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4295 1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5903 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1407 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5848 -3.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9946 -4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5794 -4.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8196 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9891 -5.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2293 -4.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -4.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8141 -5.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0598 -3.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 0.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 3.2225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 1.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 3.9229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 5.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 91 1 0 0 0 0 2 92 1 0 0 0 0 3 35 1 0 0 0 0 3 37 1 0 0 0 0 36 4 1 0 0 0 0 4 37 1 0 0 0 0 38 5 1 0 0 0 0 44 5 1 0 0 0 0 38 7 1 1 0 0 0 7 48 1 0 0 0 0 8 41 1 0 0 0 0 8 45 1 0 0 0 0 9 37 1 0 0 0 0 9 53 1 0 0 0 0 40 10 1 0 0 0 0 10 58 1 0 0 0 0 42 11 1 0 0 0 0 11 58 1 0 0 0 0 45 12 1 1 0 0 0 57 12 1 1 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 43 14 1 1 0 0 0 52 15 1 1 0 0 0 71 15 1 1 0 0 0 16 55 1 0 0 0 0 66 16 1 1 0 0 0 51 17 1 1 0 0 0 17 76 1 0 0 0 0 50 18 1 6 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 64 20 1 1 0 0 0 67 20 1 6 0 0 0 21 66 1 0 0 0 0 21 70 1 0 0 0 0 62 22 1 1 0 0 0 22 81 1 0 0 0 0 61 23 1 6 0 0 0 24 59 2 0 0 0 0 25 71 1 0 0 0 0 25 79 1 0 0 0 0 68 26 1 1 0 0 0 26 83 1 0 0 0 0 69 27 1 1 0 0 0 28 77 1 0 0 0 0 28 86 1 0 0 0 0 75 29 1 1 0 0 0 78 30 1 6 0 0 0 30 87 1 0 0 0 0 31 76 2 0 0 0 0 32 87 2 0 0 0 0 33 90 1 0 0 0 0 33 95 1 0 0 0 0 34 94 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 35 49 1 6 0 0 0 36 41 1 0 0 0 0 37 47 1 0 0 0 0 38 40 1 0 0 0 0 39 45 1 0 0 0 0 40 42 1 0 0 0 0 41 56 1 1 0 0 0 42 43 1 0 0 0 0 43 48 1 0 0 0 0 43 59 1 0 0 0 0 44 46 1 0 0 0 0 44 51 1 0 0 0 0 46 54 1 0 0 0 0 47 50 1 0 0 0 0 48 60 1 1 0 0 0 50 52 1 0 0 0 0 51 55 1 0 0 0 0 52 53 1 0 0 0 0 53 63 1 6 0 0 0 57 61 1 0 0 0 0 57 62 1 0 0 0 0 59 72 1 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 65 74 1 1 0 0 0 66 68 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 68 69 1 0 0 0 0 70 77 1 1 0 0 0 71 73 1 0 0 0 0 73 75 1 0 0 0 0 75 78 1 0 0 0 0 76 80 1 0 0 0 0 78 79 1 0 0 0 0 79 82 1 1 0 0 0 80 84 1 0 0 0 0 80 85 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 89 91 1 0 0 0 0 89 93 1 0 0 0 0 90 92 2 0 0 0 0 91 94 2 0 0 0 0 92 94 1 0 0 0 0 36 96 1 1 0 0 0 46 97 1 1 0 0 0 44 98 1 6 0 0 0 38 6 1 0 0 0 0 46 6 1 0 0 0 0 40 99 1 1 0 0 0 42100 1 6 0 0 0 M END > DB11375 > drugbank > [H][C@]12COC(O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)OC7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)C9=C(C)C(Cl)=C(O)C(Cl)=C9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(=O)C(C)C)[C@]1([H])O[C@@]1(O2)O[C@H](C)[C@@](O)(C(C)=O)[C@]2([H])OCO[C@@]12[H] > InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56?,57+,58-,59?,60+,61-/m1/s1 > XIRGHRXBGGPPKY-OTPQUNEMSA-N > C61H88Cl2O32 > 1404.24 > 1402.4635761 > 30 > 183 > -0.9379618943207279 > 139.66703686417682 > 0 > 6 > 0 > 0 > (2R,3S,4R,6S)-6-[(3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aR,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-6'-methyl-7-[(2-methylpropanoyl)oxy]-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7'-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxan]-4'-oloxy]-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate > 2.39 > 3.332937029333334 > -3.35 > 1 > -1 > 11 > -1 > 11.132839865086305 > 5.821075736786449 > -3.2676284876769173 > 384.88000000000005 > 312.0494999999999 > 20 > 0 > 6.26e-01 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 > DB11375 > vet_approved > Avilamycin > Avilamycin; Avilamycina; Avilamycine; Avilamycinum > Surmax $$$$