5281877 -OEChem-03092313343D 70 71 0 1 0 0 0 0 0999 V2000 5.9983 0.3998 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -3.0090 -0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5646 -0.4122 -0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -2.7663 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -0.6998 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9532 2.0157 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 2.0903 -2.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 1.2590 1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9854 0.3495 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2704 -0.3780 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0518 -1.8690 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 -0.1206 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9713 -2.1124 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7520 -1.2227 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2559 1.8624 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7850 0.0700 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7171 -1.7872 0.3411 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1766 -0.6585 -0.5824 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1927 -1.9005 0.3678 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5387 0.6806 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -1.7221 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 0.6218 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5401 -0.5365 0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3132 0.1489 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 1.6451 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 0.8883 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 0.2772 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 2.3966 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 0.3082 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -0.0835 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.9450 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 0.7878 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 0.2444 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 2.2876 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6041 0.0458 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0922 -0.2157 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9844 -2.3482 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7706 -2.3371 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3965 -1.9618 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6695 -3.1653 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2284 2.1407 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5098 2.4848 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2671 2.1367 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6835 0.3268 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 -0.9836 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9594 0.6626 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1150 -1.6495 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0634 -0.9600 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -2.3534 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 1.7565 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9776 -2.1435 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9058 -0.9343 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 -2.5170 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 1.0694 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -0.1747 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 -0.9306 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9259 -3.1713 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6796 -0.1362 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1178 -2.3804 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 2.9365 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 2.7783 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8198 2.7066 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1370 2.6866 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -0.7813 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.1529 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 2.0233 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -0.8429 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 2.6346 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.6844 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 2.7521 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 57 1 0 0 0 0 3 18 1 0 0 0 0 3 58 1 0 0 0 0 4 19 1 0 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 63 1 0 0 0 0 7 25 2 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 21 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DBMET00561 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MTGFYEHKPMOVNE-NEFMKCFNSA-N/SDF?record_type=3d > C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 > MTGFYEHKPMOVNE-NEFMKCFNSA-N > C26H36O8 > 476.5592 > 476.241018128 > 7 > 70 > -0.9997619025370011 > 52.139876193649656 > 1 > 4 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 3.2999074889999997 > 0 > -1 > 2 > -1 > 12.212250468844255 > 3.389209916695899 > -3.686906337100067 > 133.52 > 130.0894 > 8 > 1 > 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide > 0 $$$$