Mrv1909 05201914522D 67 74 0 0 1 0 999 V2000 1.8257 0.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -0.0115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6242 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 -0.9782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8017 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 -0.7987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7596 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 -0.4671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1637 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 0.5335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1726 0.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 0.1857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0916 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 1.8111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3051 2.1806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 3.0041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4813 3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 3.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8963 4.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 3.0887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3716 3.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 4.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5851 4.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 5.5593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7987 5.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 5.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 6.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1763 6.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 5.6439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6516 6.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 4.8203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7492 4.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 2.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4692 1.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 2.3497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8956 1.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 2.4342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3221 2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 1.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 3.2578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2245 3.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 3.6273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2426 4.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 3.1732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7296 3.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -2.6907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2041 -2.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 -2.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6316 -2.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 -2.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -3.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5575 -4.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -3.9590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0930 -4.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -3.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7025 -3.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 8 6 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 2 19 1 0 0 0 0 19 11 1 0 0 0 0 15 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 0 0 0 0 35 32 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 30 1 0 0 0 0 39 40 1 6 0 0 0 28 41 1 0 0 0 0 41 21 1 0 0 0 0 41 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 48 45 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 43 1 0 0 0 0 52 53 1 1 0 0 0 6 54 1 1 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 57 56 1 6 0 0 0 57 58 1 0 0 0 0 59 58 1 0 0 0 0 59 60 1 6 0 0 0 60 61 1 0 0 0 0 62 59 1 0 0 0 0 62 63 1 1 0 0 0 62 64 1 0 0 0 0 64 65 1 6 0 0 0 64 66 1 0 0 0 0 66 57 1 0 0 0 0 66 67 1 1 0 0 0 M END > DB15136 > drugbank > C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 > HELXLJCILKEWJH-NCGAPWICSA-N > C44H70O23 > 967.021 > 966.430788514 > 22 > 137 > 96.24498327780634 > 0 > 14 > 0 > 0 > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.45 > -3.9320440309999984 > -1.83 > 1 > 8 > 0 > 12.189309101138173 > 11.750304583017469 > -3.648397751535034 > 374.13000000000005 > 218.5628000000001 > 13 > 0 > 1.44e+01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15136 > investigational > Rebaudioside A $$$$