Mrv1909 06111922242D 68 74 0 0 0 0 999 V2000 5.8855 1.3562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4688 1.3562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1812 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 1.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0437 1.3562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8855 0.5312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3563 1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 2.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 1.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4688 0.5312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8687 1.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0270 1.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0813 2.0729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7563 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1812 0.1187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3354 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 0.5812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8521 1.3604 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2020 1.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.5312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6063 1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 1.3687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6188 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -0.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 0.1229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5395 1.3687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2563 0.6479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6063 2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -0.8562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5270 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 1.3604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0813 0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -1.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6145 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 3.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 2.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -2.2895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8855 3.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 2.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -0.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 -1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -3.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 -0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3188 1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -1.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 -3.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 2.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 2.0812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 2.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 0.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 2.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 2.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 2 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 9 1 0 0 0 0 18 12 1 0 0 0 0 19 28 1 0 0 0 0 4 20 1 1 0 0 0 21 5 1 0 0 0 0 22 1 1 0 0 0 0 23 20 1 0 0 0 0 24 27 1 0 0 0 0 25 17 1 0 0 0 0 26 31 1 0 0 0 0 27 21 1 0 0 0 0 28 23 1 0 0 0 0 29 18 1 0 0 0 0 30 22 1 0 0 0 0 31 32 1 0 0 0 0 17 32 1 1 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 35 26 1 0 0 0 0 36 41 1 0 0 0 0 37 30 1 0 0 0 0 38 40 1 0 0 0 0 1 39 1 1 0 0 0 40 4 1 0 0 0 0 41 28 1 0 0 0 0 42 45 1 0 0 0 0 43 30 2 0 0 0 0 13 44 1 1 0 0 0 45 48 1 0 0 0 0 10 46 1 1 0 0 0 15 47 1 6 0 0 0 48 31 1 0 0 0 0 27 49 1 1 0 0 0 6 50 1 1 0 0 0 13 51 1 6 0 0 0 11 52 1 6 0 0 0 14 53 1 1 0 0 0 21 54 1 6 0 0 0 42 55 1 6 0 0 0 23 56 1 6 0 0 0 29 57 1 1 0 0 0 33 58 1 1 0 0 0 35 59 1 1 0 0 0 60 46 1 0 0 0 0 61 55 1 0 0 0 0 31 62 1 6 0 0 0 2 63 1 1 0 0 0 28 64 1 6 0 0 0 9 65 1 6 0 0 0 12 66 1 1 0 0 0 5 67 1 1 0 0 0 18 68 1 1 0 0 0 10 2 1 0 0 0 0 24 4 1 0 0 0 0 38 23 1 0 0 0 0 11 36 1 0 0 0 0 12 25 1 0 0 0 0 42 35 1 0 0 0 0 33 13 1 0 0 0 0 M END > DB11545 > drugbank > [H][C@@]1(C[C@H](O[C@@]2([H])CC[C@H](OC)[C@@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](O)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C > InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1 > WINSLRIENGBHSH-ASZYJFLUSA-N > C45H76O16 > 873.087 > 872.513336367 > 16 > 137 > 94.76316640824042 > 0 > 5 > 0 > 0 > 2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid > 2.31 > 4.19590721033333 > -4.48 > 1 > 7 > -1 > 11.598668741842028 > 3.953724341017368 > -2.9289581892283323 > 210.51999999999998 > 216.98540000000008 > 11 > 0 > 2.89e-02 g/l > semduramicin > 0 > DB11545 > vet_approved > Semduramicin > Semduramicin; Semduramicina; Semduramicine; Semduramicinum > Semduramicin 150 > Semduramicin sodium $$$$