69383525 -OEChem-04242406572D 77 79 0 1 0 0 0 0 0999 V2000 3.2247 -4.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6996 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.4748 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6709 2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 3.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7615 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 -0.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9971 2.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3132 -0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0062 1.5995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -0.7324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 3.8078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1310 3.0654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3402 4.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3290 4.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 0.4923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9971 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9143 0.0442 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2650 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 1.0995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7493 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9733 -0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -1.4396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1742 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6433 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -2.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 2.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 -2.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 3.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -3.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -3.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 -3.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -3.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 3.5659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 4.6572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 4.1033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0995 2.7317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2706 3.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9186 4.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2002 4.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5443 0.8237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3966 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 1.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7763 0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1192 1.0921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3235 1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 1.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 -0.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0099 -1.5729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5922 -0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 -1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 1.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 0.7407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -0.8929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 2.3783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9694 2.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 -3.0231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 -2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3656 -0.4079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1976 -0.1314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 0.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 2.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 1.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 3.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 4.1666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -4.0686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -1.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -4.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -1.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 3.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 27 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 11 60 1 0 0 0 0 12 33 1 0 0 0 0 12 76 1 0 0 0 0 12 77 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 6 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 6 0 0 0 17 47 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 21 25 1 6 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 1 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 M END > 69383525 > 1 > 878 > 8 > 4 > 8 > AAADcfB7uYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwAQAAAADSjBmBQyAIPAAACIAiFSEAACAAAgAAAIiIGIAIgIYDKAkTGUIAAglgCIiAcYicCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA== > (3S,6R,9S,12R)-9-(4-aminobutyl)-3-sec-butyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone > (3S,6R,9S,12R)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone > (3S,6R,9S,12R)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone > (3S,6R,9S,12R)-9-(4-aminobutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone > (3S,6R,9S,12R)-9-(4-azanylbutyl)-3-butan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone > (3S,6R,9S,12R)-9-(4-aminobutyl)-3-sec-butyl-6-[4-(trifluoromethyl)benzyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-diquinone > InChI=1S/C27H38F3N5O4/c1-3-16(2)22-26(39)35-14-6-8-21(35)25(38)32-19(7-4-5-13-31)23(36)33-20(24(37)34-22)15-17-9-11-18(12-10-17)27(28,29)30/h9-12,16,19-22H,3-8,13-15,31H2,1-2H3,(H,32,38)(H,33,36)(H,34,37)/t16?,19-,20+,21+,22-/m0/s1 > AKYQAFZAJPLDHC-RMTVTTMNSA-N > 2.9 > 553.28758920 > C27H38F3N5O4 > 553.6 > CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)C(F)(F)F)CCCCN > CCC(C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=C(C=C3)C(F)(F)F)CCCCN > 134 > 553.28758920 > 0 > 39 > 4 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 13 40 6 17 19 6 19 23 3 21 25 6 24 30 5 32 34 8 32 35 8 34 36 8 35 37 8 36 38 8 37 38 8 $$$$