Mrv0541 08251414102D 58 66 0 0 1 0 999 V2000 1.7109 3.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 3.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -1.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -2.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 2.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -2.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2647 -1.9211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0214 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 0.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 1.8983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1480 -1.9437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8531 0.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8276 -0.7056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5524 1.1828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5289 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 2.6565 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.7011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2276 3.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -2.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 0.0000 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7626 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 -0.7246 4.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -4.1126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.4291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -1.4759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 1.7955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.9868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 0.1006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -0.1491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 25 11 2 0 0 0 0 25 23 1 0 0 0 0 26 12 2 0 0 0 0 26 24 1 0 0 0 0 27 19 1 0 0 0 0 27 25 1 0 0 0 0 28 20 1 0 0 0 0 28 26 1 0 0 0 0 29 21 2 0 0 0 0 29 27 1 0 0 0 0 30 22 2 0 0 0 0 30 28 1 0 0 0 0 31 7 2 0 0 0 0 32 8 2 0 0 0 0 33 9 2 0 0 0 0 33 31 1 0 0 0 0 34 10 2 0 0 0 0 34 32 1 0 0 0 0 35 19 1 0 0 0 0 36 20 1 0 0 0 0 37 29 1 0 0 0 0 38 30 1 0 0 0 0 39 13 1 0 0 0 0 39 31 1 1 0 0 0 39 35 1 0 0 0 0 39 37 1 0 0 0 0 40 14 1 0 0 0 0 40 32 1 0 0 0 0 40 36 1 0 0 0 0 40 38 1 0 0 0 0 41 22 1 0 0 0 0 41 33 1 0 0 0 0 41 37 1 0 0 0 0 42 21 1 0 0 0 0 42 34 1 0 0 0 0 42 38 1 0 0 0 0 43 1 1 0 0 0 0 43 15 1 0 0 0 0 43 23 1 0 0 0 0 43 35 1 0 0 0 0 44 2 1 0 0 0 0 44 16 1 0 0 0 0 44 24 1 0 0 0 0 44 36 1 0 0 0 0 45 17 1 0 0 0 0 46 18 1 0 0 0 0 49 11 1 0 0 0 0 50 12 1 0 0 0 0 51 21 1 0 0 0 0 52 22 1 0 0 0 0 27 53 1 1 0 0 0 28 54 1 1 0 0 0 35 55 1 1 0 0 0 36 56 1 1 0 0 0 37 57 1 6 0 0 0 38 58 1 6 0 0 0 M CHG 4 43 1 44 1 47 -1 48 -1 M END > T3D3099 > t3db > [Cl-].[Cl-].[H]\C(CO)=C1/C[N+]2(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(C)C\C(=C(/[H])CO)[C@]6([H])C[C@@]12[H] > InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45;;/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3;2*1H/q+2;;/p-2/b25-11-,26-12-,29-21-,30-22-;;/t27-,28-,35-,36-,37-,38-,39+,40?,43?,44?;;/m0../s1 > UAMHUVZCGJSLHZ-ICRMOYGQSA-L > C40H46Cl2N4O2 > 685.725 > 684.29978215 > 4 > 94 > 70.28655422519626 > 1 > 2 > 0 > 0 > (1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-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 dichloride > -0.47 > -5.732129934943491 > -6.06 > 0 > 11 > 2 > 15.900825116850147 > 15.298765125522188 > 1.5214791059724875 > 46.94 > 208.31519999999998 > 2 > 0 > 5.96e-04 g/l > (1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-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 dichloride > 0 > T3D3099 > Toxiferine > 6888-23-9 > C-toxiferin I; C-toxiferine I; Toxiferine I > Organic Compound; Amine; Plant Toxin; Natural Compound $$$$