44246542 -OEChem-05092408122D 77 80 0 1 0 0 0 0 0999 V2000 3.4142 2.7707 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -5.4893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 -5.6685 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.0865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 3.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7987 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9743 4.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -1.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4743 3.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 4.5131 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6325 -0.8275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9758 -2.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 4.4475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2438 4.0648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0916 4.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 4.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4743 3.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1677 5.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0916 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 4.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8637 5.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 3.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3196 0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4078 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4981 0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5358 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 5.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 5.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 4.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8415 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 -2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 -3.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -4.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -4.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -4.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 4.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 3.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7063 4.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1725 4.6795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 5.1276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 5.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1643 2.6040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7877 5.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1677 6.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5477 5.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0819 4.6176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3917 4.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4373 1.9649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2843 1.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5112 2.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 5.5758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 5.7821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 3.7077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 2.9483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 3.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 0.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 1.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 0.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2843 4.5439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 3.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 6.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2062 -1.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 5.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5495 -2.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -2.0486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8929 -4.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 -5.2592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 36 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 20 2 0 0 0 0 8 23 1 0 0 0 0 8 68 1 0 0 0 0 9 37 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 73 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 6 0 0 0 14 45 1 0 0 0 0 15 17 1 1 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 2 0 0 0 0 27 65 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 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 43 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 44 1 0 0 0 0 M END > 44246542 > 1 > 957 > 8 > 3 > 8 > AAADcfB7uYAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAWAAABUAAAHwIQCAAADT7hmDYzxoPABgCIAiVSUACCCAAlJwAIikEObsiONjbFt5uHeWju9hPY6ae8yCCODEAAYAAIAAQYgADAABAACAAAAAAAAA== > 1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > 1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > 1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > 1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > 1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > 1-[(2R,3R)-2-[[(3,4-dichlorobenzyl)-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea > InChI=1S/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)24-13-23(38-30(43)37-22-7-5-21(6-8-22)31(34,35)36)9-11-27(24)44-28(18)16-39(3)15-20-4-10-25(32)26(33)12-20/h4-13,18-19,28,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,19-,28+/m1/s1 > WZRJGOIAGUHCGN-BCRFLOQVSA-N > 6 > 652.1830954 > C31H33Cl2F3N4O4 > 653.5 > CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)OC1CN(C)CC4=CC(=C(C=C4)Cl)Cl)C(C)CO > C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO > 94.1 > 652.1830954 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 19 6 15 17 5 18 24 5 21 22 8 21 28 8 22 27 8 27 30 8 28 31 8 29 32 8 29 33 8 30 31 8 32 34 8 33 35 8 34 36 8 35 36 8 38 39 8 38 40 8 39 41 8 40 42 8 41 43 8 42 43 8 $$$$