5460404 -OEChem-06181319462D 78 81 0 1 0 0 0 0 0999 V2000 9.5255 -0.1797 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 0.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 1.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 0.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 0.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 2.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 3.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0155 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3857 -0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6653 0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0757 4.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0555 2.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.1788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5010 -0.1788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 -1.7176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0357 0.7151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9664 0.7151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8671 -2.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5456 1.5638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4802 1.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -3.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5456 1.5522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1350 -3.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0557 2.4355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -3.7176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5656 3.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0555 2.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5656 3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.7176 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9769 2.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 5.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 -0.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 -0.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3384 0.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 0.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9256 1.5709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 2.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -2.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 1.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 1.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 3.3029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3717 2.9457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 3.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 3.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -4.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 2.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 1.2369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 4.1746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3716 2.9341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3592 1.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7520 2.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -5.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -5.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 4.7114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9019 5.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0524 5.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 3.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.4076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3193 -1.5804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3785 -1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 23 2 1 6 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 24 5 1 1 0 0 0 27 5 1 1 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 25 7 1 1 0 0 0 7 60 1 0 0 0 0 26 8 1 6 0 0 0 8 62 1 0 0 0 0 30 9 1 6 0 0 0 29 10 1 1 0 0 0 10 65 1 0 0 0 0 32 11 1 6 0 0 0 11 66 1 0 0 0 0 33 12 1 1 0 0 0 12 69 1 0 0 0 0 13 38 1 0 0 0 0 13 75 1 0 0 0 0 14 39 1 0 0 0 0 14 76 1 0 0 0 0 15 77 1 0 0 0 0 16 78 1 0 0 0 0 34 18 1 1 0 0 0 18 40 1 0 0 0 0 18 61 1 0 0 0 0 35 19 1 1 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 37 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 6 0 0 0 22 25 1 0 0 0 0 22 42 1 6 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 38 1 1 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 30 35 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 1 0 0 0 31 51 1 0 0 0 0 32 34 1 0 0 0 0 32 50 1 0 0 0 0 33 52 1 0 0 0 0 34 36 1 0 0 0 0 34 53 1 0 0 0 0 35 36 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 37 39 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 5460404 > 1 > 919 > 19 > 12 > 8 > AAADcfB7PgIAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAEgAAAAAHgAQCCAACDzxgAcCCALABxAAQAAAAIAAAAAAAAAAAIAIAAATEAIAwAAnQAAHEAAXAAHw8C8AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA== > [(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxy-ethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate > [(1S,2S,3R,4S,6R)-2-[[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)-4-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]yl]oxy]-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate > [(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate > [(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-azanyl-2-oxidanyl-ethyl)-6-(hydroxymethyl)-3',4',5',7-tetrakis(oxidanyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-6-azanyl-4-(methylamino)-3-oxidanyl-cyclohexyl] dihydrogen phosphate > [(1S,2S,3R,4S,6R)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxy-ethyl)-3',4',5',7-tetrahydroxy-6-methylol-spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-tetrahydropyran]-4-yl]oxy-6-amino-3-hydroxy-4-(methylamino)cyclohexyl] dihydrogen phosphate > InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)14(39-40(31,32)33)15(9(7)26)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9-,10+,11-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m1/s1 > DOGWFBOMPMPJRR-UJCAGGNMSA-N > -9.9 > 607.198969 > C20H38N3O16P > 607.499982 > CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)OP(=O)(O)O)N > CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)OP(=O)(O)O)N > 319 > 607.198969 > 0 > 40 > 15 > 1 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 29 10 5 32 11 6 33 12 5 34 18 5 35 19 5 23 2 6 21 41 6 22 42 6 28 38 5 31 37 5 37 57 3 24 5 5 27 5 5 25 7 5 26 8 6 30 9 6 $$$$