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Triton X-114	Predict NMR spectrum	RN:  9036-19-5 MF:  C32H58O10 MW:  602.80652 density:  1.05
InChI:  1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3 InChIKey:  VJYAJQFKKLYARJ-UHFFFAOYSA-N	H donor:  1 H acceptor:  10 Rotatable bond:  30 Stereocenter:  0	cLogP:  4.147 cLogS:  -2.832 Polar surface:  103.3
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