21233 -OEChem-10241721543D 96102 0 1 0 0 0 0 0999 V2000 -2.1663 -0.6318 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 2.4655 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -2.5944 -1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -2.5311 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 3.1922 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.9081 -3.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 2.1157 2.3451 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2910 -2.8379 0.4558 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4927 1.4521 0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9576 -2.2107 -0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1863 2.5949 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -2.6844 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 0.3895 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.4337 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.7697 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 2.5044 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.4158 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.2332 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 1.0883 3.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 3.3014 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -3.1112 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.3491 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -4.3271 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -2.1518 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 -0.6304 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 2.3288 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.1697 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -0.5731 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -2.5650 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.9812 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -1.5984 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 1.4929 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 -1.5745 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 1.8984 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 2.4168 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 2.1178 -2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -2.3038 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -2.2897 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -1.3655 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 2.2728 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.6871 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -1.7034 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 1.9837 -3.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.0705 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -2.3345 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 -3.6972 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 4.0744 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 3.0863 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.9560 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -2.2216 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 3.3202 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 3.1127 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -3.1038 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -3.2993 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 1.8464 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 0.9136 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 3.5364 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 2.4604 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.7760 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -1.2269 3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.5261 4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.1653 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 0.8793 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 4.1567 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 3.5794 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 2.9887 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -3.3246 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.0831 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -4.6675 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -4.8911 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -4.4422 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -2.5799 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -2.3434 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4719 -1.0774 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.1268 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.5621 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.3141 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 2.6202 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.0525 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -2.5279 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.5016 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.4336 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -1.4775 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.8123 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -3.2152 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -2.1537 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -1.4764 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 -3.4336 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 -4.2147 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -4.3698 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 5.0705 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 4.1332 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 3.7434 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 3.5891 -4.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 3.7681 -3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.7910 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 39 1 0 0 0 0 2 32 1 0 0 0 0 2 40 1 0 0 0 0 3 31 1 0 0 0 0 3 45 1 0 0 0 0 4 33 1 0 0 0 0 4 46 1 0 0 0 0 5 34 1 0 0 0 0 5 47 1 0 0 0 0 6 44 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 49 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 50 1 0 0 0 0 11 14 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 18 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 17 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 22 1 0 0 0 0 15 27 2 0 0 0 0 16 26 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 28 2 0 0 0 0 18 22 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 29 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 30 2 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 31 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 75 1 0 0 0 0 28 33 1 0 0 0 0 28 76 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 77 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 35 40 1 0 0 0 0 35 78 1 0 0 0 0 36 43 2 0 0 0 0 36 79 1 0 0 0 0 37 41 1 0 0 0 0 37 80 1 0 0 0 0 38 42 2 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 44 2 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 M CHG 2 7 1 8 1 M END > DB01336 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JFXBEKISTKFVAB-AJQTZOPKSA-N/SDF?record_type=3d > [H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CC[N+]1(C)C)C2=C6)=C(OC)C=C5)=CC(OC)=C4OC)C=C3 > InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 > JFXBEKISTKFVAB-AJQTZOPKSA-N > C40H48N2O6 > 652.8189 > 652.351237278 > 4 > 96 > 73.07654262390781 > 1 > 0 > 2 > 0 > (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium > 2.36 > -1.8464105982768224 > -8.05 > 0 > 7 > 2 > 14.521151981799651 > 12.994155045322369 > -3.406440049152861 > 55.38000000000001 > 211.94179999999983 > 4 > 0 > 6.42e-06 g/l > (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{18,22}.0^{27,31}.0^{16,34}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium > 0 $$$$