54675769 -OEChem-10051719283D 80 83 0 1 0 0 0 0 0999 V2000 -4.5931 0.3282 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0159 0.6306 2.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 1.2065 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -1.6159 -0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0864 -1.4903 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 1.9073 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -2.3625 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -0.2677 -2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.6751 1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7641 -0.2574 1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7491 -0.7545 -0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7583 2.5923 -2.4006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -1.3620 -0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 1.5553 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 1.2998 1.2157 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4310 0.4438 0.1141 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5758 -0.7933 -0.1688 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1083 -0.4254 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6319 2.0808 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 2.5941 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3286 0.8640 2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -1.4537 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7404 1.8994 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -1.9974 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.7244 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -1.8055 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.0917 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -0.5421 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -2.7711 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -0.9571 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 -1.4733 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -2.2109 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 -0.7578 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 -0.7526 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 0.2530 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 0.2486 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -1.7493 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6707 1.3321 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4077 -0.7438 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6092 -1.7450 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5246 2.6538 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4743 3.3603 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8910 2.8534 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2581 4.6764 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2815 2.2848 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4163 0.0589 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 -1.4791 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.1524 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 2.2903 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 3.5613 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 2.7411 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 2.9973 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 1.3331 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 2.2916 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0149 -1.7117 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4029 0.4033 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0946 0.4093 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5197 1.9357 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 -0.3012 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 0.0291 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9766 2.5546 -3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5529 3.1640 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -3.6987 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 -3.0666 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4362 -2.1698 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -1.4113 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.1967 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 1.0291 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -2.5567 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3554 1.4806 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7091 1.0037 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -2.5302 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 3.0813 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9650 -1.5162 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8633 5.4596 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5345 4.6014 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2100 4.9894 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0387 2.2520 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5934 3.6942 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 2.2681 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 30 1 0 0 0 0 8 67 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 39 1 0 0 0 0 11 74 1 0 0 0 0 12 23 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 68 1 0 0 0 0 37 40 2 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 40 72 1 0 0 0 0 41 42 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 M END > DB01051 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YJQPYGGHQPGBLI-KGSXXDOSSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C > InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1 > YJQPYGGHQPGBLI-KGSXXDOSSA-N > C31H36N2O11 > 612.6243 > 612.231910004 > 9 > 80 > -1.022744958446279 > 64.29622386068117 > 1 > 5 > 0 > 0 > (3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate > 3.07 > 3.263811165999999 > -4.80 > 1 > -1 > 4 > -1 > 8.244078294568256 > 5.509238237849407 > -3.9256041456898787 > 196.1 > 158.24420000000006 > 9 > 0 > 9.66e-03 g/l > tetrahydrofolic acid > 0 $$$$