33624 Marvin 12300703363D 45 46 0 0 1 0 999 V2000 5.3146 1.8603 -0.1882 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -3.3991 1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.8813 -0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 2.1427 -2.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 1.2634 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -0.8259 0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 0.3309 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 2.5083 -0.3298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 0.2876 0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 1.1297 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 2.1774 -1.4948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8209 -1.0516 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.8861 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 0.7207 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 0.3459 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -1.1607 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -2.2783 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -3.1211 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 1.9007 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 0.3047 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 1.5890 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 2.1981 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 0.1453 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 1.2129 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 3.1793 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.2658 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.2063 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -2.1391 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -1.6582 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 0.7014 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 1.7338 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 0.0559 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 1.3694 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -0.2794 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -0.0088 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -1.1908 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -1.8623 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 -1.5435 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -2.5814 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -2.0195 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -3.9994 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -2.9503 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 2.6638 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 0.9322 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 2.7931 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 11 4 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1 7 8 1 8 8 20 21 8 11 4 5 7 20 8 8 21 8 > InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1 > BLJRIMJGRPQVNF-JTQLQIEISA-N > 1/0/N:14,15,16,12,13,17,18,10,19,11,20,21,9,5,7,8,6,4,2,3,1/E:(1,2,3)(4,5)(6,7)/it:im/rA:45cSOOONNNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s5;s5;s4s10;s6;s6;s9;s9;s9;s2s12;s2s13;s3s11;s6d7;s3d8s20;s5;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s4;/rC:5.3146,1.8603,-.1882;2.5706,-3.3991,1.1248;1.5839,1.8813,-.4255;-1.1314,2.1427,-2.797;-2.7013,1.2634,-.451;2.6045,-.8259,.1143;4.6385,.3309,-.0098;3.7693,2.5083,-.3298;-3.4508,.2876,.3982;-1.2327,1.1297,-.5871;-.5485,2.1774,-1.4948;1.8209,-1.0516,1.2707;2.7273,-1.8861,-.8134;-4.9455,.7207,.3266;-2.9817,.3459,1.8851;-3.3239,-1.1607,-.1678;2.4105,-2.2783,2.019;3.3125,-3.1211,-.0806;.9711,1.9007,-1.6186;3.2969,.3047,-.0395;2.7993,1.589,-.2532;-2.8833,2.1981,-.0769;-.998,.1453,-.9941;-.7816,1.2129,.4023;-.7063,3.1793,-1.0856;.786,-1.2658,.9865;1.7805,-.2063,1.9657;1.7386,-2.1391,-1.2096;3.3513,-1.6582,-1.6839;-5.3188,.7014,-.6997;-5.0873,1.7338,.7097;-5.5802,.0559,.9188;-3.0221,1.3694,2.2656;-3.6029,-.2794,2.5291;-1.9565,-.0088,2.0028;-3.6025,-1.1908,-1.2239;-3.9633,-1.8623,.3713;-2.3055,-1.5435,-.085;1.7479,-2.5814,2.8316;3.376,-2.0195,2.464;3.2619,-3.9994,-.7268;4.3659,-2.9503,.1596;1.4225,2.6638,-2.2595;1.0976,.9322,-2.1165;-.624,2.7931,-3.3281; > C13 H24 N4 O3 S > 316.4196 > S1N=C(C(=N1)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])OC([H])([H])[C@]([H])(C([H])([H])[N@]([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O[H] > 31013 $$$$