Mrv0541 02241205522D 61 69 0 0 1 0 999 V2000 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2754 -3.6117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0990 -3.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5523 -4.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3759 -4.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7462 -3.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1820 -4.9903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6353 -5.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4589 -5.6316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8292 -4.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6528 -4.8465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0231 -4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1062 -5.5358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9298 -5.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7359 -6.2730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1892 -6.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9123 -6.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5420 -7.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3584 -5.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9881 -5.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9051 -4.3489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7112 -5.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1645 -5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7942 -6.5606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2476 -7.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9706 -6.6086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6003 -7.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5173 -5.9193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6937 -5.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 -5.1821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4343 -4.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 3 20 1 1 0 0 0 6 20 1 0 0 0 0 20 21 1 1 0 0 0 12 22 1 1 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 1 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 30 38 1 0 0 0 0 38 39 1 1 0 0 0 28 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 23 42 1 0 0 0 0 42 43 1 1 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 44 52 1 0 0 0 0 52 53 1 1 0 0 0 4 54 1 0 0 0 0 55 54 1 1 0 0 0 2 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 1 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 55 61 1 0 0 0 0 M END > DB12700 > drugbank > C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1 > InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 > MBWUSSKCCUMJHO-ZGXDEBHDSA-N > C45H73NO15 > 868.0588 > 867.498020671 > 16 > 134 > 0.9971015414827212 > 96.27505634056907 > 0 > 9 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 1.52 > 1.3911905436666674 > -3.64 > 1 > 1 > 9 > 1 > 12.373951471612843 > 11.88593874237386 > 9.53968073522942 > 238.47999999999996 > 216.09930000000008 > 7 > 0 > 1.98e-01 g/l > tetrahydrofolic acid > 0 > DB12700 > investigational > Solamargine $$$$