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-0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.4567 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 2.8605 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 0.5297 -0.5284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4639 1.0493 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -0.3967 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5182 2.0202 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 1.8600 0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4934 0.6525 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 0.3276 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 1.7243 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6430 0.9425 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -3.2269 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -0.7132 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 -1.6374 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -1.6939 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 -2.5972 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -4.1123 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 0.0877 3.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 0.4127 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 1.5155 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 0.1030 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 0.4463 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -1.3433 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 2.1765 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 2.1011 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -2.5892 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 -1.9139 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 1.9870 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 -1.0820 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -1.8466 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 2.4602 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 3.3499 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 3.5305 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 4.1123 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -0.7545 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -0.8336 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 0.5530 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -1.2388 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -0.6183 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 3.4265 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 3.6127 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 0.7386 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 1.4801 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 0.0981 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 1.7088 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -1.2030 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3732 -0.7970 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 2.7877 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 2.3266 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 1.7354 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 1.4492 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -0.3554 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 0.3504 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9973 -0.1458 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5091 1.7471 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4969 2.4467 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 1.9286 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 3.2817 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 -1.1816 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 0.1688 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -1.4180 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -2.1633 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 -1.2547 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 -1.9740 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 -3.5423 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -2.1885 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -3.8771 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -5.1573 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -3.9777 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 0.3718 3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -0.9028 3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 78 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 32 2 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 39 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 29 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 30 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 31 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 38 2 0 0 0 0 31 77 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 36 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 M CHG 1 5 1 M END > DB00728 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YXRDKMPIGHSVRX-OOJCLDBCSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)[N+]1(CC=C)CCCC1 > InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 > YXRDKMPIGHSVRX-OOJCLDBCSA-N > C32H53N2O4 > 529.7742 > 529.400533194 > 4 > 91 > 62.78053013034839 > 1 > 1 > 1 > 0 > 1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-8-(morpholin-4-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-1-ium > 2.71 > -0.331221682138411 > -7.30 > 1 > 6 > 2 > 14.585371397452683 > 7.962950682284936 > 59.0 > 161.65109999999996 > 6 > 0 > 2.84e-05 g/l > rocuronium > 0 $$$$