50192 -OEChem-10051719343D 105110 0 1 0 0 0 0 0999 V2000 4.4656 -1.7071 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 2.7435 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -2.2304 3.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 2.5572 1.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 0.2567 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0989 -0.4947 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 0.5957 -1.4565 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.8209 -2.7091 -1.3545 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6286 0.8572 -0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5047 0.2823 0.4555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9606 0.7328 0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3149 -0.7313 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9339 0.4339 -0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1264 1.9475 -0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1765 -1.1519 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -1.2785 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 -0.5226 1.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2347 1.2559 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 2.3077 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 0.6326 0.4913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0508 2.4764 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 0.0224 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 2.2815 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 0.4120 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4402 -1.6690 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.4586 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 1.8671 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7632 1.2740 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 0.0438 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -1.8828 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5572 -0.3417 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 0.8705 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8898 -0.4035 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -2.8376 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2022 -1.2417 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -2.4786 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 1.8878 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -0.0264 -2.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 2.9998 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 -3.5117 -2.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5058 -3.2935 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -3.6928 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 3.9251 2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 0.2710 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 0.9066 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 1.2932 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 2.5042 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -1.4604 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -1.8723 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -2.3304 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 -0.7295 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -0.1334 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.9017 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 2.3500 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 2.6479 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 2.9651 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 1.4055 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 3.5437 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 1.9790 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -1.0101 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 0.5839 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 3.3640 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 1.7975 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.3082 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2462 -1.3673 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -2.6946 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -1.7150 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -0.3406 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 -1.5186 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.2192 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 2.0696 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 2.2553 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.4048 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9492 0.9544 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 -0.7292 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 -2.1824 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 -2.0736 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8692 0.6712 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 -0.5470 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 -0.0496 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 1.6585 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7925 -0.5016 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -1.3704 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -3.8809 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -2.6117 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 -0.9568 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 -1.1743 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 1.6367 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0206 2.5501 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0788 2.3679 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1428 -0.2307 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -0.9554 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 0.6849 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3894 -3.4109 -2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 -3.1094 -3.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0204 -4.5588 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5880 -3.2015 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 -4.3467 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1901 -2.7485 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 -4.2936 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -4.2974 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2399 -3.3899 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 4.8703 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 4.1291 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 3.4564 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 36 1 0 0 0 0 2 27 1 0 0 0 0 2 39 1 0 0 0 0 3 36 2 0 0 0 0 4 39 2 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 46 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 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 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 28 32 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 33 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 34 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 35 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 35 86 1 0 0 0 0 35 87 1 0 0 0 0 36 42 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 43 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 41 99 1 0 0 0 0 42100 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 43103 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 M CHG 2 7 1 8 1 M END > DB01338 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWWLUIWOFHMHOQ-XGHATYIMSA-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](OC(C)=O)[C@H](C[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 > InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 > OWWLUIWOFHMHOQ-XGHATYIMSA-N > C35H62N4O4 > 602.8912 > 602.477106492 > 4 > 105 > 2.025153524671946 > 72.35491644659031 > 1 > 0 > 2 > 0 > 4-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-8-(4,4-dimethylpiperazin-4-ium-1-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1,1-dimethylpiperazin-1-ium > -1.41 > -5.276740568610153 > -6.85 > 1 > 2 > 6 > 2 > 5.311206439400713 > 59.080000000000005 > 193.0381999999999 > 6 > 0 > 9.50e-05 g/l > biotin > 0 $$$$