1019 3D 62 66 0 0 0 0 0 0 0 0999 V2000 3.9093 -4.6735 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -5.0600 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -4.6756 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -3.9525 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 -3.6177 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0522 -3.9675 1.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -5.7991 -0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -5.0607 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -5.9027 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -7.2082 0.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -7.9392 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -7.1761 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 -2.9099 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 -3.2829 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2025 -4.6086 1.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0693 -5.0098 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6785 -4.0613 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3621 -2.7318 2.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -2.2917 1.7997 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 -4.0867 4.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8703 -2.7798 4.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -1.9545 3.6309 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0970 -0.5052 3.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7613 0.1712 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2894 1.6235 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 1.6627 3.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7445 0.2053 3.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8219 -2.3627 5.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5490 -2.3567 6.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0705 -1.9803 4.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8059 -2.8562 4.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8018 -0.9300 5.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -4.9299 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -4.9402 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -3.6640 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -1.9140 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -4.7974 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -4.1262 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -7.6991 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -7.1804 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -5.3734 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -6.0396 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -7.7433 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 -8.9190 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -8.1202 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2404 -6.0762 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0629 -4.9617 4.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6625 -0.2295 4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8537 0.0961 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 -0.2771 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0299 -0.1272 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 0.0686 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0931 2.2837 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9868 1.9649 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 2.1422 4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2717 2.2384 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8728 -2.6175 4.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6750 -3.8979 4.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4216 -2.7106 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6673 -0.6180 5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1448 -0.0678 5.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1380 -1.3107 6.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 1 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 13 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 16 46 1 0 0 0 0 20 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 112.65410486070218 > InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) > RHXHGRAEPCAFML-UHFFFAOYSA-N > 1/1/N:31,32,25,26,24,27,3,4,9,11,8,12,20,16,1,17,23,2,21,5,18,28,14,10,6,15,13,19,30,7,22,29/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:62nCCCCCNNCCNCCNCNCCCNCCNCCCCCCONCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;s7;s8;s9;s10;s7s11;s5;s13;d14;s15;d16;s17;s14d18;s17;d20;s18s21;s22;s23;s24;s25;s23s26;s21;d28;s28;s30;s30;s1;s3;s4;s13;s8;s8;s12;s12;s9;s9;s10;s11;s11;s16;s20;s23;s24;s24;s27;s27;s25;s25;s26;s26;s31;s31;s31;s32;s32;s32;/rC:3.9093,-4.6735,.9699;3.367,-5.06,-.2535;4.0786,-4.6756,-1.3905;5.2677,-3.9525,-1.2692;5.7329,-3.6177,.0031;5.0522,-3.9675,1.122;2.1723,-5.7991,-.3641;1.0063,-5.0607,.1433;-.2613,-5.9027,.0085;-.0874,-7.2082,.6488;1.0039,-7.9392,.0014;2.3226,-7.1761,.1297;6.9661,-2.9099,.1038;7.9349,-3.2829,1.0758;8.2025,-4.6086,1.2204;9.0693,-5.0098,2.1728;9.6785,-4.0613,2.9836;9.3621,-2.7318,2.7421;8.5064,-2.2917,1.7997;10.6012,-4.0867,4.0498;10.8703,-2.7798,4.416;10.0792,-1.9545,3.6309;10.097,-.5052,3.7002;10.7613,.1712,2.5006;10.2894,1.6235,2.564;9.1125,1.6627,3.5412;8.7445,.2053,3.7999;11.8219,-2.3627,5.4262;11.549,-2.3567,6.6259;13.0705,-1.9803,4.9181;13.8059,-2.8562,4.0142;13.8018,-.93,5.6058;3.4225,-4.9299,1.9065;3.7169,-4.9402,-2.3811;5.8168,-3.664,-2.1612;6.7676,-1.914,.1971;1.1393,-4.7974,1.2005;.8804,-4.1262,-.4186;3.0969,-7.6991,-.4468;2.6323,-7.1804,1.1828;-1.0898,-5.3734,.4916;-.5352,-6.0396,-1.045;-.9499,-7.7433,.5574;1.1134,-8.919,.4792;.7528,-8.1202,-1.0511;9.2404,-6.0762,2.2498;11.0629,-4.9617,4.4885;10.6625,-.2295,4.6;11.8537,.0961,2.5344;10.4392,-.2771,1.5533;8.0299,-.1272,3.0404;8.2747,.0686,4.7792;11.0931,2.2837,2.9083;9.9868,1.9649,1.5686;9.4208,2.1422,4.4785;8.2717,2.2384,3.1424;14.8728,-2.6175,4.0262;13.675,-3.8979,4.3205;13.4216,-2.7106,3.0001;14.6673,-.618,5.0151;13.1448,-.0678,5.751;14.138,-1.3107,6.575; > C23 H30 N8 O > 434.5373 > C1([H])N=C([N@@]([H])C2N=C3N(C4([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C(C(N(C([H])([H])[H])C([H])([H])[H])=O)=C([H])C3=C([H])N=2)C([H])=C([H])C=1[N@]1C([H])([H])C([H])([H])[N@]([H])C([H])([H])C1([H])[H] > 30798107 $$$$