70423301 -OEChem-04242408372D 107111 0 1 0 0 0 0 0999 V2000 5.6352 -0.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 -2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -4.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2851 -2.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 4.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 4.4883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 3.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8599 1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -1.6723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9244 0.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -4.1114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -6.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 2.8741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 -1.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 -0.7218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2601 -0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9279 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -3.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3496 -3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2566 1.7174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9064 -1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6388 -2.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -4.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -4.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 -1.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -5.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -4.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 2.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 -3.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9209 3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 2.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -4.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8564 3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -5.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 4.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 3.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 3.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 4.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -4.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1241 5.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4777 5.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 -5.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4347 6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 6.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 6.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9780 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2671 -4.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 -6.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9350 -5.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6243 -6.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 -1.1832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7864 -0.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0288 0.0597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 -1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1592 -1.8351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 -3.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -1.8001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -2.9537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 1.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4328 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6752 -0.4784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 1.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.1835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 0.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0479 -2.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8055 -2.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -4.7007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -5.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2315 -6.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -3.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -6.9486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6872 1.8022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4448 1.5545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 3.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9668 -2.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7454 -1.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -4.5186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -6.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8555 3.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4487 3.9435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 4.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1472 -4.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3895 -3.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5381 4.7261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 5.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0414 6.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3743 7.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1094 3.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9595 7.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3713 -6.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4598 -4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4532 -7.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5417 -5.5978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0384 -7.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 2 0 0 0 0 3 29 2 0 0 0 0 4 36 1 0 0 0 0 4 48 1 0 0 0 0 5 36 2 0 0 0 0 6 40 2 0 0 0 0 7 45 1 0 0 0 0 7 98 1 0 0 0 0 8 46 1 0 0 0 0 8101 1 0 0 0 0 9 46 2 0 0 0 0 16 10 1 6 0 0 0 10 24 1 0 0 0 0 10 66 1 0 0 0 0 11 21 1 0 0 0 0 22 11 1 1 0 0 0 11 72 1 0 0 0 0 19 12 1 1 0 0 0 12 36 1 0 0 0 0 12 77 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 79 1 0 0 0 0 14 29 1 0 0 0 0 14 35 1 0 0 0 0 14 40 1 0 0 0 0 15 28 1 0 0 0 0 15 86 1 0 0 0 0 15 87 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 23 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 65 1 0 0 0 0 20 25 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 69 1 0 0 0 0 23 28 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 30 34 2 0 0 0 0 31 78 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 33 80 1 0 0 0 0 34 41 1 0 0 0 0 34 81 1 0 0 0 0 35 46 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 37 43 1 0 0 0 0 37 84 1 0 0 0 0 38 44 2 0 0 0 0 38 85 1 0 0 0 0 39 41 2 0 0 0 0 39 88 1 0 0 0 0 40 42 1 0 0 0 0 41 89 1 0 0 0 0 42 47 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 43 45 2 0 0 0 0 43 92 1 0 0 0 0 44 45 1 0 0 0 0 44 93 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 49 52 1 0 0 0 0 49 96 1 0 0 0 0 50 53 2 0 0 0 0 50 97 1 0 0 0 0 51 55 2 0 0 0 0 51 56 1 0 0 0 0 52 54 2 0 0 0 0 52 99 1 0 0 0 0 53 54 1 0 0 0 0 53100 1 0 0 0 0 54102 1 0 0 0 0 55 57 1 0 0 0 0 55103 1 0 0 0 0 56 58 2 0 0 0 0 56104 1 0 0 0 0 57 59 2 0 0 0 0 57105 1 0 0 0 0 58 59 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 M END > 70423301 > 1 > 1380 > 10 > 7 > 21 > AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADCzhngY8zvPJlgCoAzX3XACCgCAxIiAI2aG+bJkKZvLCtbuccAhk1jHY+AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-(1-oxo-2-phenylethyl)amino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid > 2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylethanoyl)amino]ethanoic acid > 2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-(2-phenylacetyl)amino]acetic acid > InChI=1S/C44H48N6O9/c45-22-10-9-17-36(47-42(56)37(25-32-26-46-35-16-8-7-15-34(32)35)49-44(58)59-28-31-13-5-2-6-14-31)41(55)48-38(23-30-18-20-33(51)21-19-30)43(57)50(27-40(53)54)39(52)24-29-11-3-1-4-12-29/h1-8,11-16,18-21,26,36-38,46,51H,9-10,17,22-25,27-28,45H2,(H,47,56)(H,48,55)(H,49,58)(H,53,54)/t36-,37-,38-/m0/s1 > YWJKOKOZYUJUEY-QXUSSCGESA-N > 2.3 > 804.34827713 > C44H48N6O9 > 804.9 > C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 > C1=CC=C(C=C1)CC(=O)N(CC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OCC5=CC=CC=C5 > 233 > 804.34827713 > 0 > 59 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 10 6 22 11 5 19 12 5 13 30 8 13 31 8 25 27 8 25 31 8 27 30 8 27 33 8 30 34 8 32 37 8 32 38 8 33 39 8 34 41 8 37 43 8 38 44 8 39 41 8 43 45 8 44 45 8 47 49 8 47 50 8 49 52 8 50 53 8 51 55 8 51 56 8 52 54 8 53 54 8 55 57 8 56 58 8 57 59 8 58 59 8 $$$$