6918502 -OEChem-10051722503D 77 80 0 1 0 0 0 0 0999 V2000 4.3966 0.8308 -1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -1.3087 2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.6167 -1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 -2.2005 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -4.2415 -0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2673 0.0366 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5842 3.2296 0.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -0.6292 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8552 -0.9979 1.7691 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7372 0.2291 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5872 1.7157 -0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4508 -1.9253 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6550 -0.1292 2.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -1.9396 2.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -2.8495 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6956 -3.1991 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -0.3842 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 2.5998 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 3.9991 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 -2.7009 -2.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -3.0234 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 5.1022 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 6.4698 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 5.0340 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -2.1775 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 -2.7544 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -2.0232 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -2.6892 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -0.6650 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -1.9970 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 0.0272 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0864 -0.6389 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 1.4252 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5779 1.8208 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6180 3.5009 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7928 4.0702 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -0.0512 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 2.1896 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 -2.4882 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 0.8321 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.1674 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 -2.2309 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -1.4223 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -3.7839 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -3.8194 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -3.7805 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1068 -1.4716 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6886 0.0318 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -0.1683 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4914 2.1812 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3089 2.6274 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 4.1005 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -3.0441 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -3.5294 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1527 -2.3453 -3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 6.4699 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 7.1828 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 6.8203 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 4.0225 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 5.5823 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2864 5.4984 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -1.1078 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -3.8365 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 -3.7472 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -0.1124 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 -2.5207 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 1.0754 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 1.6432 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0221 1.9822 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7315 1.1923 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3978 1.5593 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6040 4.5570 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6216 3.2565 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 2.9237 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7433 3.8527 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7939 5.1292 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9834 3.9544 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 21 2 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 M END > DB12671 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZEZFKUBILQRZCK-MJSCXXSSSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C1=CC=C(OCCN(C)C)C=C1 > InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1 > ZEZFKUBILQRZCK-MJSCXXSSSA-N > C29H41NO6 > 499.648 > 499.293388044 > 6 > 77 > 57.662824709656896 > 1 > 0 > 0 > 0 > (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (2E)-3-{4-[2-(dimethylamino)ethoxy]phenyl}prop-2-enoate > 4.15 > 4.504981832333331 > -5.28 > 1 > 4 > 1 > 8.768310825415725 > 73.06 > 140.3542 > 12 > 1 > 2.64e-03 g/l > (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (2E)-3-{4-[2-(dimethylamino)ethoxy]phenyl}prop-2-enoate > 0 $$$$