644210 -OEChem-10101305032D 85 89 0 1 0 0 0 0 0999 V2000 5.4641 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.3450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.8450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8222 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8222 -1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -0.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -1.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.6299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 0.8096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8150 -2.4996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -0.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2639 -1.6779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 36 1 0 0 0 0 4 81 1 0 0 0 0 5 36 2 0 0 0 0 6 41 1 0 0 0 0 6 85 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 20 8 1 1 0 0 0 8 56 1 0 0 0 0 18 9 1 1 0 0 0 9 64 1 0 0 0 0 9 65 1 0 0 0 0 10 26 1 0 0 0 0 29 10 1 6 0 0 0 10 66 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 37 1 0 0 0 0 31 70 1 0 0 0 0 32 38 2 0 0 0 0 32 71 1 0 0 0 0 33 39 1 0 0 0 0 33 72 1 0 0 0 0 34 40 2 0 0 0 0 34 73 1 0 0 0 0 35 43 2 0 0 0 0 35 44 1 0 0 0 0 37 41 2 0 0 0 0 37 74 1 0 0 0 0 38 41 1 0 0 0 0 38 75 1 0 0 0 0 39 42 2 0 0 0 0 39 76 1 0 0 0 0 40 42 1 0 0 0 0 40 77 1 0 0 0 0 42 78 1 0 0 0 0 43 45 1 0 0 0 0 43 79 1 0 0 0 0 44 46 2 0 0 0 0 44 80 1 0 0 0 0 45 47 2 0 0 0 0 45 82 1 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > 644210 > 1 > 1050 > 7 > 5 > 12 > AAADcfB/uAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACxVAAAHgAQCAAADCzBmAQwDoPAAgCIAiHSGACCAAAgIAAIiIGODIgKZjKCkTOUcAhk1hGYmAeYyKCOoAAAAAAQAABAAAAAACAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid > (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propionic acid > InChI=1S/C37H38N4O6/c38-30(19-26-15-17-29(42)18-16-26)36(45)41-23-28-14-8-7-13-27(28)22-33(41)35(44)39-31(20-24-9-3-1-4-10-24)34(43)40-32(37(46)47)21-25-11-5-2-6-12-25/h1-18,30-33,42H,19-23,38H2,(H,39,44)(H,40,43)(H,46,47)/t30-,31-,32-,33-/m0/s1 > JYOUATXRHWNDDW-YRCZKMHPSA-N > 2 > 634.279135 > C37H38N4O6 > 634.72082 > C1C(N(CC2=CC=CC=C21)C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)O > C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O > 162 > 634.279135 > 0 > 47 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 1 5 255 > 29 10 6 11 16 6 14 15 8 14 19 8 15 21 8 19 24 8 21 25 8 24 25 8 27 31 8 27 32 8 28 33 8 28 34 8 31 37 8 32 38 8 33 39 8 34 40 8 35 43 8 35 44 8 37 41 8 38 41 8 39 42 8 40 42 8 43 45 8 44 46 8 45 47 8 46 47 8 20 8 5 18 9 5 $$$$