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-0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 0.1176 -0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4480 -2.2989 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 0.4031 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -1.2214 0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6964 -0.7374 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 0.1532 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1228 -2.3046 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 -0.8065 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3946 0.8934 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 2.5499 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 -0.5013 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -2.3248 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 0.9866 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 -1.6294 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4464 1.9897 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 3.6419 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8582 3.3701 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 3.1109 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 -2.4187 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 3.8291 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7839 -2.7964 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.1910 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -1.3770 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 0.2864 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -1.4412 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -0.4678 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 1.4374 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -2.0931 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -2.0917 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 2.1665 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.2611 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 2.6898 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 2.1413 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 -2.0967 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -3.1295 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 1.3142 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 1.2435 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -3.2239 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 -3.6778 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 0.0394 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -2.9731 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -2.9367 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 0.6290 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.0930 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -0.6419 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 -1.1531 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -1.4781 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 0.1667 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -1.1154 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7936 0.9545 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 0.5523 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -2.8980 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 -2.7532 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 0.2025 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -1.1611 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -1.5751 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0313 0.8153 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -0.0082 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 2.5434 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 2.7909 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 0.2440 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 -0.8961 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 -3.3589 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 -1.8386 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 0.1268 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 1.8606 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 0.9279 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 -2.3572 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9763 -1.2379 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9108 1.9681 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2498 1.7984 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 4.6013 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 3.7643 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5473 3.4441 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 4.1365 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 3.5391 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 4.9078 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 3.5967 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4291 -1.9220 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 -3.5626 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5315 -3.2148 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 38 1 0 0 0 0 2 24 1 0 0 0 0 2 39 1 0 0 0 0 3 38 2 0 0 0 0 4 39 2 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 31 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 35 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 36 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 34 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 34 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 37 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 37 1 0 0 0 0 36 92 1 0 0 0 0 36 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 41 99 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 M CHG 2 5 1 6 1 M END > DB01337 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVEAYVLWDAFXET-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)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 > InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 > GVEAYVLWDAFXET-XGHATYIMSA-N > C35H60N2O4 > 572.8619 > 572.455308418 > 2 > 101 > 2.0 > 69.5608403412648 > 1 > 0 > 2 > 0 > 1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium > 1.04 > -3.2702474632768244 > -8.32 > 1 > 2 > 6 > 2 > -6.717408202028832 > 52.6 > 185.22199999999995 > 6 > 0 > 3.08e-06 g/l > tetrahydrofolic acid > 0 $$$$