56934415 -OEChem-11061915463D 92 99 0 1 0 0 0 0 0999 V2000 5.8450 1.9888 -0.0299 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 -1.4180 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -2.8304 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 4.2894 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 3.2826 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 0.7848 -0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.7594 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.3846 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -5.4010 -1.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 1.9879 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 1.8149 1.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -1.9620 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9314 -2.3358 -0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1115 -3.2894 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -0.8761 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -2.0204 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -1.6950 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -2.9306 -1.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8791 -3.6677 0.5386 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2816 -0.3107 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 0.6388 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -2.9159 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -3.4087 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -4.3123 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 -5.0976 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 1.9350 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.4711 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 -2.5152 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.4632 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 2.6835 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 0.1918 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4692 -2.0032 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 3.0008 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 3.9610 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 1.6751 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -6.6783 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -0.6477 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 3.7006 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 4.7013 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 3.7452 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 5.0064 -1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 2.9093 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 3.9098 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 3.1488 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 -4.2128 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 0.5933 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 3.0203 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -2.6150 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -3.4342 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -4.2165 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.0597 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -0.7689 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -3.4670 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -2.1351 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -1.8904 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -3.5276 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -4.2902 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -2.6104 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -4.4870 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -4.3049 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 -5.2488 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -5.8146 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 -3.5679 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 2.0550 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 1.2309 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 4.6499 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 3.7044 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 2.0702 -2.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 3.6079 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 0.8942 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 -6.6705 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -6.9284 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -7.4868 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 -0.2379 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 4.5018 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 4.0927 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 5.6348 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 4.0102 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 3.0826 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 5.7281 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 5.4785 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 4.8677 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2805 -4.7219 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -4.6649 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 -4.3690 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 1.0614 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8030 -0.2901 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.6838 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 0.4415 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 3.8783 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 2.8447 3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9132 3.2542 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 16 2 0 0 0 0 3 32 1 0 0 0 0 3 45 1 0 0 0 0 4 44 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 36 1 0 0 0 0 10 44 1 0 0 0 0 10 86 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 17 20 2 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 38 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 64 1 0 0 0 0 31 37 2 0 0 0 0 31 65 1 0 0 0 0 32 37 1 0 0 0 0 33 40 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 39 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 42 2 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 M END > DB12225 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZTTKEBYSXUCBSE-QDFUAKMASA-N/SDF?record_type=3d > COC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1[C@H]2CC[C@@H]1CN(C)C2)C(=O)NS(=O)(=O)N(C)C > InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1 > ZTTKEBYSXUCBSE-QDFUAKMASA-N > C36H45N5O5S > 659.838 > 659.314140265 > 7 > 92 > 73.22071021778453 > 1 > 1 > 0 > 0 > (8S,10R)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-12-azapentacyclo[10.7.0.0^{2,7}.0^{8,10}.0^{13,18}]nonadeca-1(19),2,4,6,13,15,17-heptaene-15-carboxamide > 3.88 > 2.643208458914609 > -5.19 > 0 > 8 > 0 > 4.168036939883284 > 7.291482816716783 > 104.18999999999998 > 181.71309999999994 > 4 > 0 > 4.24e-03 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$