Mrv1718001071913372D 56 66 0 0 0 0 999 V2000 -0.7514 0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3389 1.8827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1639 1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 0.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 1.5397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0200 2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 2.4958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7964 3.0792 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 1.8583 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 3.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 3.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 3.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 1.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 3.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 4.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 2.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 -0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.0981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3389 -1.8827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1639 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 -2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -1.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -2.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0200 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 -1.5398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7229 -0.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -3.0792 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 -1.6448 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -3.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -3.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -4.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -2.9084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -1.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 3 2 1 0 0 0 0 3 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 6 0 0 0 14 18 1 1 0 0 0 3 19 1 1 0 0 0 18 19 1 0 0 0 0 13 20 1 6 0 0 0 11 21 1 6 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 15 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 30 2 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 28 39 1 0 0 0 0 28 29 1 0 0 0 0 29 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 10 40 2 0 0 0 0 27 40 1 0 0 0 0 1 41 1 0 0 0 0 39 41 2 0 0 0 0 38 42 1 0 0 0 0 36 43 1 0 0 0 0 42 44 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 36 48 1 6 0 0 0 38 49 1 6 0 0 0 43 50 1 1 0 0 0 29 51 1 1 0 0 0 51 50 1 0 0 0 0 42 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 2 55 1 1 0 0 0 28 56 1 1 0 0 0 M CHG 2 14 1 43 1 M END > DB13648 > drugbank > [H][C@@]12C[C@@]3([H])\C(C[N@+]1(CC=C)CC[C@@]21C2=C(C=CC=C2)N2\C=C4/[C@]5([H])N(\C=C3/[C@@]12[H])C1=C(C=CC=C1)[C@@]51CC[N@@+]2(CC=C)C\C(=C\CO)[C@]4([H])C[C@@]12[H])=C/CO > InChI=1S/C44H50N4O2/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/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1 > MUQUYTSLDVKIOF-CHJKCJHBSA-N > C44H50N4O2 > 666.909 > 666.392279706 > 4 > 100 > 75.97889823724329 > 1 > 2 > 2 > 0 > (1S,9Z,11S,13S,14R,17S,25Z,27S,28E,30R,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium > 3.28 > -4.269630288276823 > -6.48 > 1 > 11 > 2 > 15.900818529293183 > 15.298758537965227 > 1.5213322885445746 > 46.94 > 226.64059999999995 > 6 > 0 > 2.44e-04 g/l > (1S,9Z,11S,13S,14R,17S,25Z,27S,28E,30R,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium > 0 > DB13648 > experimental > Alcuronium > Alcuronum; Alloferine; Diallylnortoxiferine; Diallyltoxiferine; N,N'-diallyl-bis-nor-toxiferine; N,N'-Diallylnortoxiferinium > Alcuronium chloride $$$$