10578931 -OEChem-05052407042D 85 88 0 1 0 0 0 0 0999 V2000 8.9962 -0.3730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -4.8730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 1.6270 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3981 4.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8000 1.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 1.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 2.6270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0000 2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2641 -0.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2641 4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 5.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 5.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7641 3.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -2.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -4.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 3.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 3.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 3.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 0.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 3.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 3.6407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 3.2315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 1.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 1.0225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 1.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 1.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -0.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 4.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7316 0.6019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4401 4.5900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 5.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 5.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 5.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 6.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 5.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 3.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0741 3.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 4.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -3.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3252 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 -2.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -3.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -4.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 2.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 -0.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1312 1.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 -5.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 19 2 0 0 0 0 20 3 1 6 0 0 0 3 61 1 0 0 0 0 4 27 2 0 0 0 0 5 34 1 0 0 0 0 5 85 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 59 1 0 0 0 0 21 8 1 1 0 0 0 8 27 1 0 0 0 0 8 64 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 41 1 6 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 6 0 0 0 11 15 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 1 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 74 1 0 0 0 0 32 37 1 0 0 0 0 32 75 1 0 0 0 0 33 38 2 0 0 0 0 33 76 1 0 0 0 0 34 39 2 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 80 1 0 0 0 0 37 40 2 0 0 0 0 37 81 1 0 0 0 0 38 40 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 M END > 10578931 > 1 > 830 > 6 > 4 > 10 > AAADcfB/OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxQAAAHgQQCAAADbzl2AayB4PAAgiIAiFSEACCAAAkKBAIiJmODMgKdjKi1TOUcQhk1hG4mYe6yLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA== > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(3-hydroxy-2-methylphenyl)-oxomethyl]amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-methyl-3-oxidanyl-phenyl)carbonylamino]-2-oxidanyl-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-(phenylthio)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide > InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1 > QAGYKUNXZHXKMR-DPOQDUSSSA-N > 5.7 > 567.31307810 > C32H45N3O4S > 567.8 > CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O > CC1=C(C=CC=C1O)C(=O)N[C@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O > 127 > 567.31307810 > 0 > 40 > 5 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 42 6 15 19 5 28 30 8 28 31 8 29 32 8 29 33 8 20 3 6 30 34 8 31 36 8 32 37 8 33 38 8 34 39 8 36 39 8 37 40 8 38 40 8 21 8 5 9 41 6 $$$$