70123212 -OEChem-04242418272D 75 76 0 1 0 0 0 0 0999 V2000 10.3531 5.7020 0.0000 Na 0 4 0 0 0 0 0 0 0 0 0 0 4.3520 7.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 4.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 7.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 6.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 9.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 9.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 3.1350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 6.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 4.0011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 10.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 4.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.5369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 6.8671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2181 6.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4860 6.3671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4860 5.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3520 4.8671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2181 5.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 8.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6200 9.8671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4860 9.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7540 9.3671 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7540 8.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 4.0010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9501 6.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 10.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 4.0010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6200 3.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8162 6.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 11.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 7.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 6.0571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 6.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 4.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 4.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 5.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 7.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 10.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 9.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 7.4871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 8.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 7.7844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 3.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 4.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 6.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5516 5.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 5.8921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 10.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 10.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 9.9231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 11.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 9.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 8.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 3.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1451 2.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1262 6.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 7.1771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 7.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 10.8301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 11.6771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 11.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 1.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 5.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 1.0044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 1.8015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 2 1 1 0 0 0 20 2 1 1 0 0 0 17 3 1 1 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 16 5 1 6 0 0 0 5 51 1 0 0 0 0 22 6 1 1 0 0 0 6 59 1 0 0 0 0 23 7 1 6 0 0 0 7 60 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 15 9 1 6 0 0 0 9 26 1 0 0 0 0 9 45 1 0 0 0 0 18 10 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 21 11 1 6 0 0 0 11 31 1 0 0 0 0 11 57 1 0 0 0 0 12 28 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 34 1 0 0 0 0 13 74 1 0 0 0 0 13 75 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 69 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M RAD 1 1 2 M END > 70123212 > 1 > 673 > 12 > 8 > 8 > AAADcfB7uCAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAAAAAAAHgAQCAAADHzxgAcCCALABgCAACBCAACACAAgIAAACIAIAAgTEAIAwQAnQAAHkACfAAPwcA8MAAAAAAAAAAAAgAAUCACgAAAAAAAAAA== > InChI=1S/C21H41N5O7.Na/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;/m0./s1 > XIKQKWYNNDFYGW-YOCZUHLISA-N > 498.29036795 > C21H41N5NaO7 > 498.6 > CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.[Na] > CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.[Na] > 200 > 498.29036795 > 0 > 34 > 9 > 2 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 18 10 6 21 11 6 28 12 3 14 2 5 20 2 5 17 3 5 25 3 3 16 5 6 22 6 5 23 7 6 15 9 6 $$$$