Mrv0541 02231217272D 58 60 0 0 1 0 999 V2000 -1.3428 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -0.4887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -0.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8019 0.3363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 -0.9012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5164 -1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 -0.4887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3171 0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 0.5033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4597 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2801 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6157 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4362 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7717 2.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0771 2.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9278 3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4428 4.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7482 3.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0838 4.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5989 5.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9043 4.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3892 4.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0536 3.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5386 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 3.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8976 2.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5366 -0.2112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3571 -0.2974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 -0.8243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1561 -1.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 0.3363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8986 0.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 0.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0691 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9421 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.7435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1202 2.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.1115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1808 1.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 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 11 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 30 37 1 0 0 0 0 37 38 2 0 0 0 0 20 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 18 41 1 0 0 0 0 41 42 1 1 0 0 0 43 3 1 6 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 43 57 1 0 0 0 0 57 58 1 1 0 0 0 M END > DB04124 > drugbank > CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@H](C)[C@@H]1O[C@@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@H]1O)[C@]1(O)O[C@@H](\C=C\C=C\C)C(C)(C)[C@@H](O)[C@H]1O > InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10+,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29+,31-,32-,35-,36+,37+,38-,39-,40+,44-/m0/s1 > InChIKey=NTAHMPNXQOYXSX-UFLBAAKSSA-N > 12 > 89.07277298386782 > 0 > 7 > 810.430275458 > 0 > C44H62N2O12 > 0 > (2S)-N-[(2E,4E,6S,7S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-[(2S,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dien-1-yl]oxan-2-yl]butanamide > 4.23 > 3.4975645633333308 > -5.07 > 810.9693 > 1 > 3 > 0 > 10.619987827064847 > 8.12481488470511 > -1.9503108947181471 > 215.54999999999995 > 227.7773000000001 > 17 > 0 > 6.98e-03 g/l > aurodox > 0 > DB04124 > experimental > Aurodox $$$$