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0 0 -7.4707 1.1489 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2807 1.3248 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 2.8180 -1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1670 0.3628 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8361 1.4244 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6842 1.0313 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 4.0458 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1339 2.3685 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1074 1.3213 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -1.1638 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4982 -1.5776 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -3.1574 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 0.5666 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 0.8018 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -3.4371 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -3.2406 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 -0.0929 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -2.6178 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -1.3477 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.7152 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 0.3626 2.4748 H 0 0 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-1.3069 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 -1.6715 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 2.1667 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 0.5696 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 1.9814 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 3.2833 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 3.0070 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 2.4352 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -0.0949 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 1.1090 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -6.1699 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -5.5597 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -4.5017 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -6.6498 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -5.3903 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 1.2746 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.0814 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4187 -0.4417 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 1.4590 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0893 2.2777 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 3.1831 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 0.6017 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8931 0.7778 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8112 0.0473 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1965 1.9466 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5578 2.8891 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0048 1.9036 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5319 4.6908 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 4.6309 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4063 2.1676 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 4 49 1 0 0 0 0 4111 1 0 0 0 0 5 49 2 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 6 82 1 0 0 0 0 7 39 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 51 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 52 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 22 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 27 1 0 0 0 0 21 31 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 27 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 32 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 32 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 32 83 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 39 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 40 2 0 0 0 0 36 41 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 0 0 0 0 39 98 1 0 0 0 0 40 44 1 0 0 0 0 40 99 1 0 0 0 0 41 45 2 0 0 0 0 41100 1 0 0 0 0 42 48 1 0 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 43 47 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44 46 2 0 0 0 0 44105 1 0 0 0 0 45 46 1 0 0 0 0 45106 1 0 0 0 0 46 49 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 M END > DB15193 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XDMUFNNPLXHNKA-ZTESCHFWSA-N/SDF?record_type=3d > CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C=C6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1 > InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1 > XDMUFNNPLXHNKA-ZTESCHFWSA-N > C42H62N2O4S > 691.03 > 690.443029658 > 6 > 111 > 81.48365850337794 > 1 > 2 > 0 > 0 > 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]amino}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,11H,11aH,11bH,12H,13H,13aH,13bH-cyclopenta[a]chrysen-9-yl]benzoic acid > 6.82 > 4.485826100804149 > -6.91 > 1 > 7 > 0 > 4.102695823059945 > 10.715324595063786 > 86.71000000000001 > 199.32559999999998 > 7 > 0 > 8.57e-05 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 $$$$