65015 -OEChem-10051721273D 90 92 0 1 0 0 0 0 0999 V2000 3.2397 0.0587 1.5209 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2320 0.0546 -1.5111 N 0 0 1 0 0 0 0 0 0 0 0 0 6.5968 1.6536 1.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 1.6614 -1.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -2.5638 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -2.5649 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 -0.4974 -0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7786 -0.4921 0.9151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.3092 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -1.3140 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.0168 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 1.0096 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.4447 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 0.4461 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -2.1024 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -2.1106 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 1.0155 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.0123 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 1.5676 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 1.5699 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -2.1006 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.1070 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 1.0142 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 1.0127 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 1.0150 1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 1.0135 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 2.4506 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 2.4596 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0919 1.5985 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0911 1.6090 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -2.6645 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6152 -2.6639 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2739 0.7233 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 0.7296 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -1.3237 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 -1.3223 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.3318 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.8465 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -1.3384 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -1.8478 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.8496 2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.0439 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 0.8428 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 2.0364 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 -0.4146 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 0.7355 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.7382 -3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2387 -0.4109 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 -3.1415 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -1.7413 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -3.1497 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -1.7519 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 1.3513 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 2.5288 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 1.3513 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 2.5298 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -1.0965 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -2.7627 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -1.1030 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -2.7715 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.0398 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 1.0171 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 1.0211 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.0377 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 0.7234 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0004 0.7328 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 3.0935 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 3.1278 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6040 3.1336 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9870 3.1056 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6824 2.2927 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8256 0.9834 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6827 2.3045 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8239 0.9972 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -1.9370 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -1.9357 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 -3.2119 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -3.2856 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -3.2076 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -3.2876 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 1.3115 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9273 0.4456 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 0.4530 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 1.3142 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 -1.5452 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -0.7758 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7069 -1.5426 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -0.7780 2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5503 -1.0295 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5587 -1.0209 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 4 66 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 5 75 1 0 0 0 0 6 22 1 0 0 0 0 6 32 1 0 0 0 0 6 76 1 0 0 0 0 7 33 1 0 0 0 0 7 35 1 0 0 0 0 7 89 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 90 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 19 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 21 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 22 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 33 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 34 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 35 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 36 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 M END > DB06809 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YIQPUIGJQJDJOS-UHFFFAOYSA-N/SDF?record_type=3d > C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1 > InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 > YIQPUIGJQJDJOS-UHFFFAOYSA-N > C28H54N8 > 502.782 > 502.447143768 > 8 > 90 > 4.056337971206864 > 60.6477600606026 > 0 > 6 > 0 > 0 > 1-({4-[(1,4,8,11-tetraazacyclotetradecan-1-yl)methyl]phenyl}methyl)-1,4,8,11-tetraazacyclotetradecane > 0.62 > -0.4335920706666668 > -4.03 > 0 > 4 > 3 > 4 > 10.229791840427879 > 78.66 > 155.01339999999996 > 4 > 0 > 4.72e-02 g/l > biotin > 0 $$$$