Ketcher 04232012112D 1 1.00000 0.00000 0 41 42 0 1 0 999 V2000 11.8359 -14.5353 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0490 -15.4290 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 -9.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1032 -11.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9692 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9692 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8353 -9.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8353 -12.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -11.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -10.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -12.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8353 -11.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9692 -11.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8353 -13.2407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4333 -12.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2995 -12.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -12.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -13.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4333 -13.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -15.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -16.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7012 -14.7407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5673 -14.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4333 -14.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4333 -15.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2995 -14.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2995 -16.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1654 -14.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1654 -15.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2372 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2372 -10.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 -9.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5052 -9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0314 -14.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8974 -14.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 -11.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3712 -12.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0314 -16.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0314 -17.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0083 -16.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 31 1 0 0 0 3 5 2 0 0 0 31 32 2 0 0 0 32 4 1 0 0 0 4 6 2 0 0 0 7 5 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 11 8 1 0 0 0 11 10 1 0 0 0 11 13 1 0 0 0 13 9 1 0 0 0 9 18 1 0 0 0 18 12 1 0 0 0 12 10 1 0 0 0 18 15 1 6 0 0 13 14 1 6 0 0 24 19 1 0 0 0 12 16 1 6 0 0 16 17 1 0 0 0 18 19 1 1 0 0 24 20 1 1 0 0 22 26 1 0 0 0 21 22 1 0 0 0 23 21 1 0 0 0 24 23 1 0 0 0 24 25 1 0 0 0 27 25 2 0 0 0 25 26 1 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 29 2 0 0 0 29 35 1 0 0 0 30 39 1 0 0 0 31 33 1 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 39 40 1 0 0 0 M END > CHEBI:146000 > emetine dihydrochloride hydrate > A hydrate that is the monohydrate of the dihydrochloride salt of emetine. > 3 > emetine hydrochloride hydrate; emetine dihydrochloride monohydrate; (2S)-6',7',10,11-tetramethoxyemetan-2',5-diium dichloride--water (1/1); (2S)-6',7',10,11-tetramethoxyemetan dihydrochloride hydrate > (2S)-6',7',10,11-tetramethoxyemetan dihydrochloride--water (1/1) > C29H40N2O4.H2O.ClH.ClH > 571.580 > 570.26273 > 0 > Cl.Cl.C=1C(=C(C=C2C1CCN3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])NCCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC.O > InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1 > IZTPMTAWOCEKKM-VXMYZLRESA-N > 7083-71-8 > 5216794 > 7083-71-8 > 24107123; 28257497 $$$$