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0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -1.5668 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4157 -0.7735 -0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4985 0.2940 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 1.8462 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 -2.6391 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -2.1496 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 -2.0164 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 0.8915 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 -0.4068 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1910 0.3951 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -0.9441 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 2.3778 -2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 3.0084 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -3.1261 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -2.5380 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -3.9091 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 1.2019 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 2.2799 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9616 -0.9458 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 2.5817 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9087 3.1020 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2148 1.8726 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -1.4131 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 3.4226 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 2.1433 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0629 0.4650 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0794 0.8479 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0541 2.8866 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1550 3.0504 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -0.1678 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -1.5106 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.8294 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 1.2461 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 0.4628 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0231 1.3146 -2.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -3.3730 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -2.8807 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -2.1740 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.7058 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -2.9228 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -2.2369 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 0.7377 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 2.9645 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 3.0337 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 1.5709 -3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 3.5934 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 3.6887 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 2.6620 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -2.5968 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -4.1701 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -3.1440 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -2.1669 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 -3.5502 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -1.9644 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -4.3097 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -3.9751 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -4.5834 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 2.7488 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6773 -1.7446 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3580 0.6508 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 3.2248 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 4.1756 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 62 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 39 1 0 0 0 0 10 80 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 50 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 55 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 38 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 39 2 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 40 2 0 0 0 0 38 41 2 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > DB11273 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SEALOBQTUQIVGU-QNIJNHAOSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C > InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1 > SEALOBQTUQIVGU-QNIJNHAOSA-N > C31H41N5O5 > 563.699 > 563.31076944 > 6 > 82 > 62.003456077701344 > 1 > 3 > 0 > 0 > (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 3.10 > 3.0590329177428273 > -3.15 > 0 > 7 > 1 > 11.727959531646754 > 9.712987352222395 > 8.394810392424365 > 118.20999999999998 > 152.65659999999997 > 4 > 0 > 4.02e-01 g/l > (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 0 $$$$