1019 3D 49 52 0 0 1 0 0 0 0 0999 V2000 4.0635 -4.2743 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -2.8683 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -2.3689 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -3.4002 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -4.3640 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 -3.8775 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -4.5815 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -2.3405 0.1831 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9710 -3.5138 -2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -1.7176 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 -1.5101 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 -5.2470 -0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 -6.3676 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 -6.8252 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -6.9868 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 -6.5461 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 -6.3116 -2.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -8.2460 -1.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 -7.6549 0.1875 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5618 -6.6573 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4558 -5.5071 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2222 -5.4424 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -7.3924 -4.1829 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -6.1202 -5.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -4.8905 -4.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 -5.0034 -3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.3611 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -4.0383 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 0.8998 0.0806 Br 0 5 0 0 0 0 0 0 0 0 0 0 4.8499 -4.3785 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -2.1498 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -2.8760 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -4.3025 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -5.6638 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -3.7177 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 -5.4267 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 -1.7182 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -2.2699 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -0.6935 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.4569 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.6016 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -1.8498 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -8.6597 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9536 -4.6060 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -4.1452 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3821 -6.9565 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2204 -4.7423 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3668 -6.3293 -6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 -3.9536 -5.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 18 43 1 0 0 0 0 22 44 1 0 0 0 0 26 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M CHG 2 8 1 29 -1 M END > 95.083054438768201 > InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+; > DQHNAVOVODVIMG-FOGIBKMMSA-M > 1/1/N:10,11,21,25,22,26,20,24,2,7,1,3,6,16,17,4,5,13,14,8,15,18,12,9,19,23;29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(25,26);/CRV:20+1;/rA:49cCCCCCCCN+OCCOCCOCCOSCCCSCCCHHBr-HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s6;s3s6;s4s5;s8;s8;s1;s12;s13;d13;s14;s14;s14;s16;s19;d20;d16s21;s17;s23;d24;d17s25;s3;s6;;s1;s2;s2;s7;s7;s4;s5;s10;s10;s10;s11;s11;s11;s18;s22;s26;s20;s21;s24;s25;/rC:4.0635,-4.2743,.3135;4.1779,-2.8683,-.3325;2.851,-2.3689,-.9577;2.3751,-3.4002,-1.9767;1.5121,-4.364,-1.226;1.4954,-3.8775,.2137;2.6734,-4.5815,.9419;1.792,-2.3405,.1831;.971,-3.5138,-2.2314;2.2361,-1.7176,1.5081;.5612,-1.5101,-.2313;4.3189,-5.247,-.7369;5.0006,-6.3676,-.3853;6.0182,-6.8252,-1.4245;4.784,-6.9868,.6539;7.4113,-6.5461,-.8864;5.7726,-6.3116,-2.838;5.7971,-8.246,-1.4285;8.1887,-7.6549,.1875;9.5618,-6.6573,.3554;9.4558,-5.5071,-.3883;8.2222,-5.4424,-1.0976;5.6641,-7.3924,-4.1829;5.475,-6.1202,-5.3047;5.4922,-4.8905,-4.6943;5.6839,-5.0034,-3.2897;2.938,-1.3611,-1.3751;.5376,-4.0383,.7177;6.6978,.8998,.0806;4.8499,-4.3785,1.0732;4.5265,-2.1498,.4171;4.9521,-2.876,-1.105;2.6756,-4.3025,2.0008;2.4928,-5.6638,.9235;3.0699,-3.7177,-2.7336;1.5664,-5.4267,-1.3964;1.3775,-1.7182,2.1862;3.0559,-2.2699,1.9644;2.5662,-.6935,1.3052;.7755,-.4569,-.0231;.359,-1.6016,-1.2972;-.2932,-1.8498,.3592;6.4987,-8.6597,-1.9603;7.9536,-4.606,-1.7281;5.7602,-4.1452,-2.6392;10.3821,-6.9565,.9921;10.2204,-4.7423,-.4173;5.3668,-6.3293,-6.3592;5.3912,-3.9536,-5.2266; > C19 H22 Br N O4 S2 > 472.4163 > [C@]1([H])(OC(=O)C(O[H])(C2=C([H])C([H])=C([H])S2)C2=C([H])C([H])=C([H])S2)C([H])([H])[C@@]2([H])[N@@+](C([H])([H])[H])(C([H])([H])[H])[C@]([H])([C@]3([H])O[C@@]32[H])C1([H])[H].[Br-] > 10482095 $$$$