44202826 -OEChem-04192414432D 86 90 0 1 0 0 0 0 0999 V2000 9.7733 -2.3303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7306 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9061 3.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3851 -3.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1615 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4061 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5027 3.6222 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.5643 -1.7185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 3.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1757 3.1739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0235 3.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4686 3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4061 2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0996 4.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0235 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9061 3.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9061 1.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7956 4.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 2.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2514 -0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3396 0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 -0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 4.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 3.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9823 -2.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 3.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0570 -2.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 4.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 -3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -4.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -4.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 3.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6093 -4.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5676 3.0529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6381 3.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1044 3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9765 4.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 4.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0961 1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7196 4.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0996 5.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4796 4.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0138 3.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3235 3.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3692 1.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2161 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4431 1.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3034 4.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 4.8912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 2.8167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 2.0574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8427 2.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8270 -0.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7696 0.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9743 -0.7045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2161 3.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 -1.9535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 5.3764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 2.6661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 4.9571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 2.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 -1.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6904 -4.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 1.8896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 4.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -2.9397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -5.1592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 1.4704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 4.1807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 2.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -4.2871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -5.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -5.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 69 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 9 70 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 1 0 0 0 10 46 1 0 0 0 0 11 13 1 6 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 25 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 26 2 0 0 0 0 23 66 1 0 0 0 0 24 27 2 0 0 0 0 24 67 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 71 1 0 0 0 0 29 31 2 0 0 0 0 29 72 1 0 0 0 0 30 32 2 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 75 1 0 0 0 0 36 40 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 77 1 0 0 0 0 38 43 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 45 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > 44202826 > 1 > 1030 > 7 > 2 > 10 > AAADcfB/OABAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAWAAABVAAAHgQQSAAADTzh2AYyx4NABgKIAiVSUHDCCBAkIgAIiBkObMgONjaEtZuHeWjm9hGY6Ye8yOCO0EAAQAAIAACggACAABAAAAAAAAAAAA== > N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methyl-benzenesulfonamide > N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide > N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide > N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide > 4-methyl-N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide > N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenylbenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methyl-benzenesulfonamide > InChI=1S/C36H41N3O5S/c1-25-10-17-32(18-11-25)45(42,43)37-31-16-19-34-33(20-31)36(41)39(27(3)24-40)21-26(2)35(44-34)23-38(4)22-28-12-14-30(15-13-28)29-8-6-5-7-9-29/h5-20,26-27,35,37,40H,21-24H2,1-4H3/t26-,27+,35+/m0/s1 > RKFPRZNLXVJUNG-FQWYTPLZSA-N > 5.8 > 627.27669259 > C36H41N3O5S > 627.8 > CC1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)OC1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)C(C)CO > C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO > 108 > 627.27669259 > 0 > 45 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 15 5 11 13 6 14 20 5 17 18 8 17 24 8 18 23 8 23 26 8 24 27 8 25 28 8 25 29 8 26 27 8 28 30 8 29 31 8 30 32 8 31 32 8 33 35 8 33 36 8 34 37 8 34 38 8 35 39 8 36 40 8 37 42 8 38 43 8 39 41 8 40 41 8 42 44 8 43 44 8 $$$$