RInChI=1.00.1S/C12H13BrO2S/c1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h7H,1-4H3!C44H32P2/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-32H!C5H13NO2/c1-7-3-5(6)4-8-2/h5H,3-4,6H2,1-2H3!CH2O3.2Cs/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2<>C17H25NO4S/c1-17(2,3)8-7-13-9-14(15(23-13)16(19)22-6)18-12(10-20-4)11-21-5/h9,12,18H,10-11H2,1-6H3<>3C17H14O.2Pd/c3*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;;/h3*1-14H;;!C4H8O2/c1-2-6-4-3-5-1/h1-4H2!C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/d+

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Long-RInChIKey=SA-FUHFF-DHMIAWDYSGUSLD-UHFFFAOYSA-N-MUALRAIOVNYAIW-UHFFFAOYSA-N-DSZCUJHVOLGWBO-UHFFFAOYSA-N-FJDQFPXHSGXQBY-UHFFFAOYSA-L--CRSDVOPOIUOTFI-UHFFFAOYSA-N--CYPYTURSJDMMMP-UHFFFAOYSA-N-RYHBNJHYFVUHQT-UHFFFAOYSA-N-XEKOWRVHYACXOJ-UHFFFAOYSA-N

Short-RInChIKey=SA-FUHFF-RULXWCKVQA-CRSDVOPOIU-QHPUOCCIQA-LUHFF-NUHFF-NUHFF-ZZZ

Web-RInChIKey=RKLFPGZWQOQGMRBXV-LUHFFFADPSCTJSA