44497172 -OEChem-05042417062D 77 80 0 1 0 0 0 0 0999 V2000 11.2695 4.7523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9035 6.1183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5374 5.7523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5176 4.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -3.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.8460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4035 1.7882 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6770 -1.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 -3.1487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 1.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9035 0.9222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5969 2.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 2.5532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2279 2.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 3.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 1.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 -1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4035 3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4035 5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8892 -4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -4.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -5.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2450 -5.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -6.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 2.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 2.7206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 0.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4861 0.7101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 1.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 2.1148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 2.9916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 3.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 4.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9861 1.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 2.8932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 1.6955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 2.9642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 3.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3665 2.3442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -2.6697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1645 -1.4038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 4.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7835 3.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2135 2.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 4.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0235 3.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 -2.7656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3050 -4.1275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -4.5258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 -5.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -6.1294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 -6.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 67 1 0 0 0 0 7 35 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 35 1 0 0 0 0 10 66 1 0 0 0 0 11 35 1 0 0 0 0 11 37 1 0 0 0 0 11 72 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 6 0 0 0 12 43 1 0 0 0 0 13 15 1 1 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 1 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 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 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 74 1 0 0 0 0 40 42 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 44497172 > 1 > 879 > 8 > 3 > 8 > AAADcfB7uYAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAWAAABUAAAHwAQCAAADTzhmBYzxoPABgCIAiVSUACCCAAlIgAIiAENbMiONjbEtZuHeWju9hPY6aecyCCOQAAAQAAIEACAAACAABAgAAAAAAAAAA== > 1-[(2S,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea > 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea > 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea > 1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea > 1-[(2S,3S)-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea > 1-[(2S,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-[4-(trifluoromethyl)benzyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenyl-urea > InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)25-10-7-11-26(36-30(41)35-24-8-5-4-6-9-24)28(25)42-27(20)18-37(3)17-22-12-14-23(15-13-22)31(32,33)34/h4-15,20-21,27,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,27+/m0/s1 > MKMSHMRQNRVEBK-NOMHHCBYSA-N > 4.7 > 584.26104010 > C31H35F3N4O4 > 584.6 > CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)OC1CN(C)CC4=CC=C(C=C4)C(F)(F)F)C(C)CO > C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO > 94.1 > 584.26104010 > 0 > 42 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 17 6 13 15 5 16 23 5 19 20 8 19 25 8 20 26 8 25 28 8 26 29 8 27 30 8 27 31 8 28 29 8 30 32 8 31 33 8 32 34 8 33 34 8 37 38 8 37 39 8 38 40 8 39 41 8 40 42 8 41 42 8 $$$$