Mrv0541 08251414092D 62 70 0 0 1 0 999 V2000 1.5783 4.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -4.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 3.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -3.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -1.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 3.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 2.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -2.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -0.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -3.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -2.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 1.8737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2984 -1.9170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0551 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -1.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 1.9025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1143 -1.9396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8868 0.6628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7939 -0.7015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5861 1.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4952 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 -0.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 2.6607 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3351 -2.6969 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1939 3.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 -3.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -5.9509 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 -0.6909 4.0624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 1.7997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -1.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -2.0239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 7 5 2 0 0 0 0 8 6 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 13 1 0 0 0 0 22 14 1 0 0 0 0 29 13 2 0 0 0 0 29 27 1 0 0 0 0 30 14 2 0 0 0 0 30 28 1 0 0 0 0 31 23 1 0 0 0 0 31 29 1 0 0 0 0 32 24 1 0 0 0 0 32 30 1 0 0 0 0 33 25 2 0 0 0 0 33 31 1 0 0 0 0 34 26 2 0 0 0 0 34 32 1 0 0 0 0 35 9 2 0 0 0 0 36 10 2 0 0 0 0 37 11 2 0 0 0 0 37 35 1 0 0 0 0 38 12 2 0 0 0 0 38 36 1 0 0 0 0 39 23 1 0 0 0 0 40 24 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 15 1 0 0 0 0 43 35 1 1 0 0 0 43 39 1 0 0 0 0 43 41 1 0 0 0 0 44 16 1 0 0 0 0 44 36 1 0 0 0 0 44 40 1 0 0 0 0 44 42 1 0 0 0 0 45 26 1 0 0 0 0 45 37 1 0 0 0 0 45 41 1 0 0 0 0 46 25 1 0 0 0 0 46 38 1 0 0 0 0 46 42 1 0 0 0 0 47 17 1 0 0 0 0 47 19 1 0 0 0 0 47 27 1 0 0 0 0 47 39 1 0 0 0 0 48 18 1 0 0 0 0 48 20 1 0 0 0 0 48 28 1 0 0 0 0 48 40 1 0 0 0 0 49 21 1 0 0 0 0 50 22 1 0 0 0 0 53 13 1 0 0 0 0 54 14 1 0 0 0 0 55 25 1 0 0 0 0 56 26 1 0 0 0 0 31 57 1 1 0 0 0 32 58 1 1 0 0 0 39 59 1 1 0 0 0 40 60 1 1 0 0 0 41 61 1 6 0 0 0 42 62 1 6 0 0 0 M CHG 4 47 1 48 1 51 -1 52 -1 M END > T3D3098 > t3db > [Br-].[Br-].[H]\C(CO)=C1/C[N+]2(CC=C)CCC34C5=CC=CC=C5N5\C([H])=C6/[C@]7([H])N(\C([H])=C(/[C@@]35[H])[C@@]1([H])C[C@]24[H])C1=CC=CC=C1[C@@]71CC[N+]2(CC=C)C\C(=C(/[H])CO)[C@]6([H])C[C@@]12[H] > InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44?,47?,48?;;/m0../s1 > BXTUHNWXQLWICJ-FRBQZQGESA-L > C44H50Br2N4O2 > 826.701 > 824.230052158 > 4 > 102 > 77.42471717254074 > 1 > 2 > 0 > 0 > (1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dibromide > 2.46 > -4.269630288276823 > -6.11 > 1 > 11 > 2 > 15.900818529293183 > 15.298758537965227 > 1.5213322885445746 > 46.94 > 226.64059999999998 > 6 > 0 > 6.40e-04 g/l > (1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dibromide > 0 > T3D3098 > Alcuronium > 23214-96-2 > 4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I; 4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI); Alcuronium dichloride; Alcuronium kation; Alcuronum; Allnortoxiferine; Alloferin; Alloferine; Dialferine; Diallylbis(nortoxiferine); Diallylnortoxiferine; Diallyltoxiferine; N,n'-diallylnortoxiferinium; N,n'-diallylnortoxiferinium dichloride > Organic Compound; Amine; Bromide Compound; Plant Toxin; Natural Compound $$$$