RInChI=1.00.1S/C13H13BrN2O2/c1-2-18-13(17)9-5-8-6-10(14)3-4-11(8)16-12(15)7-9/h3-6H,2,7H2,1H3,(H2,15,16)!C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3!C9H11BO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3!CH2O3.2Cs/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2<>C22H22N2O4/c1-3-27-21(25)15-7-5-14(6-8-15)16-9-10-19-17(11-16)12-18(13-20(23)24-19)22(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H2,23,24)<>C2H6O/c1-2-3/h3H,2H2,1H3!H2O/h1H2/d+

RAuxInfo=1.00.1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/rA:18CCCCCCCCCCCCCBrNNOO/rB:s1;;d3;;;;s5s6;d5s7;s3d6;s4d8;s7;s9;s10;d12;s11s12;d13;s2s13;/rC:;;;;;;;;;;;;;;;;;;!0/N:1,2,3,4,5,6,7/E:(3,4)(5,6)/rA:7CCCCCCC/rB:;d2;s2;s3;d4;s1d5s6;/rC:;;;;;;;!0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(3,4)(5,6)(12,13)/rA:14CCCCCCCCCBOOOO/rB:s1;;;s3;d4;d3s4;d5s6;s7;s8;d9;s10;s10;s2s9;/rC:;;;;;;;;;;;;;;!1/N:1,2,3,4;5;6/E:(2,3,4);;/rA:6COO-O-Cs+Cs+/rB:d1;s1;s1;;;/rC:;;;;;;<>1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(5,6)(7,8)/rA:28CCCCCCCCCCCCCCCCCCCCCCNNOOOO/rB:;s1;s2;;;s5;d6;;d9;;;;d5s6;d7s8;s9d11s14;s11s12;d12s13;s10d17;s13;s15;s18;d20;s19s20;d21;d22;s3s21;s4s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;<>0/N:1,2,3/rA:3CCO/rB:s1;s2;/rC:;;;!0/N:1/rA:1O/rB:/rC:;

Long-RInChIKey=SA-FUHFF-IXPNXVXHRMYNLR-UHFFFAOYSA-N-YXFVVABEGXRONW-UHFFFAOYSA-N-ZLNFACCFYUFTLD-UHFFFAOYSA-N-FJDQFPXHSGXQBY-UHFFFAOYSA-L--JFDGXTIWHALZSJ-UHFFFAOYSA-N--LFQSCWFLJHTTHZ-UHFFFAOYSA-N-XLYOFNOQVPJJNP-UHFFFAOYSA-N

Short-RInChIKey=SA-FUHFF-SYQNLUCNBX-JFDGXTIWHA-MGIILTLKJW-LUHFF-NUHFF-NUHFF-ZZZ

Web-RInChIKey=GLBLLMIBPJNJLMRZD-LUHFFFADPSCTJSA