Mrv1909 05201914292D 90 93 0 0 1 0 999 V2000 -4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1447 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 6 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 16 29 1 0 0 0 0 29 9 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 34 7 1 0 0 0 0 34 3 1 0 0 0 0 34 35 1 1 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 1 0 0 0 40 38 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 36 1 0 0 0 0 44 45 1 6 0 0 0 5 46 1 6 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 M END > DB14829 > drugbank > CC[C@H]1C[C@H](C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC > InChI=1S/C60H109N3O27/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73)/t41-,44-,45+,46+,47-,48+,50+,51+,52-,53+,54-,55+,56+,59+,60-/m0/s1 > LYSYOXNOOPBOSC-NGSKMYNLSA-N > C60H109N3O27 > 1304.526 > 1303.724845262 > 27 > 199 > 145.40727232054778 > 0 > 9 > 0 > 0 > (2S)-3-cyclohexyl-2-{[(2R,3R,4R,5R,6R)-2-{[(1R,2R,3S,5R)-5-{[2-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)ethyl]carbamoyl}-3-ethyl-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid > 0.35 > -1.745999506 > -4.11 > 1 > 4 > -1 > 11.97933813841748 > 3.718467402039453 > -2.981035615007338 > 382.6600000000002 > 318.08160000000004 > 52 > 0 > 1.02e-01 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB14829 > investigational > Uproleselan > Uproleselan sodium $$$$