5479527 Marvin 12300716493D 47 49 0 0 1 0 999 V2000 1.1712 -0.9439 -0.0965 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0806 4.2054 1.7471 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 0.7948 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -5.1565 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -1.8643 -2.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -2.9030 -1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 2.4459 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 4.5318 2.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -6.8751 -2.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 -0.8624 -1.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.9003 -0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 3.8149 1.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 4.7179 2.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 5.8017 3.6171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -0.4522 -1.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1636 0.9964 -1.7982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4333 0.3348 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.0604 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -2.9679 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -2.6748 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -4.3148 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -2.2879 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 2.5800 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 3.4200 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 3.8452 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -6.3356 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 3.4798 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -7.1165 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 5.0015 2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 4.9081 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -0.8320 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 1.4252 -2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -3.1415 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -3.0886 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 2.0159 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -4.7811 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -4.2446 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -1.3935 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 2.8201 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -7.4221 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -8.0075 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -6.5674 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 5.5950 3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 4.0542 2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 5.4319 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 6.2685 3.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 5.9042 3.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 26 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 16 11 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 12 24 2 0 0 0 0 13 25 1 0 0 0 0 13 29 2 0 0 0 0 14 29 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > 16 11 5 13 25 8 13 29 8 15 31 6 2 27 8 2 29 8 25 27 8 > InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1 > GPRBEKHLDVQUJE-VINNURBNSA-N > 1/1/N:28,30,21,20,27,26,19,25,24,16,18,23,17,15,22,29,14,13,11,12,10,9,7,3,5,6,8,4,1,2/E:(25,26)/it:im/rA:47cSSOOOOOOONNNNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;;s1s10;s11s15;d3s10s16;s10;d18;s1s19;s4s19;s5d6s18;d7s11;d12s23;s13s24;s4d9;s2d25;s26;s2d13s14;s8;s15;s16;s20;s20;s11;s21;s21;s5;s27;s28;s28;s28;s30;s30;s30;s14;s14;/rC:1.1712,-.9439,-.0965;5.0806,4.2054,1.7471;-2.5638,.7948,-1.8245;-1.195,-5.1565,-1.3182;-3.1859,-1.8643,-2.8501;-3.6205,-2.903,-1.1595;2.0737,2.4459,-1.2776;-.0648,4.5318,2.0165;-1.287,-6.8751,-2.4888;-.9688,-.8624,-1.5802;.0543,1.9003,-.7505;.152,3.8149,1.1027;2.5823,4.7179,2.1574;4.0012,5.8017,3.6171;.3615,-.4522,-1.6346;-.1636,.9964,-1.7982;-1.4333,.3348,-1.7497;-1.4831,-2.0604,-1.3331;-.7214,-2.9679,-.6504;.6751,-2.6748,-.271;-1.177,-4.3148,-.2758;-2.7645,-2.2879,-1.7767;1.1442,2.58,-.4904;1.2724,3.42,.5921;2.505,3.8452,1.1361;-1.578,-6.3356,-1.4313;3.8185,3.4798,.8097;-2.322,-7.1165,-.4604;3.8093,5.0015,2.6042;-1.2419,4.9081,2.5005;.8917,-.832,-2.5159;.0097,1.4252,-2.7899;1.3354,-3.1415,-1.0061;.9359,-3.0886,.7055;-.6612,2.0159,-.1582;-.5511,-4.7811,.4926;-2.1511,-4.2446,.2087;-2.6766,-1.3935,-3.392;4.0756,2.8201,.0772;-3.2765,-7.4221,-.8914;-1.7602,-8.0075,-.1756;-2.5432,-6.5674,.4547;-1.0575,5.595,3.3277;-1.8044,4.0542,2.8823;-1.8328,5.4319,1.7465;3.2791,6.2685,3.9846;4.8563,5.9042,3.9835; > C16 H17 N5 O7 S2 > 455.4655 > S1C([H])([H])C(C([H])([H])OC(C([H])([H])[H])=O)=C(C(=O)O[H])N2C([C@]([H])([C@@]12[H])N([H])C(/C(/C1=C([H])SC(N([H])[H])=N1)=N/OC([H])([H])[H])=O)=O > 4586392 $$$$