70248575 -OEChem-04162417482D 82 86 0 1 0 0 0 0 0999 V2000 9.2136 -0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -1.8778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 2.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -2.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -3.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -1.3397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -5.0564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 0.0232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8349 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -0.1830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4778 2.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 2.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -3.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -4.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 2.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1851 3.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 3.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 4.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 4.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 5.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 0.5123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -0.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 0.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4488 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 2.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 1.2301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6925 1.8385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 2.6184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4787 3.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -0.3108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0041 3.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2465 3.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 0.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 1.1366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -0.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -0.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -1.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 0.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 3.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -4.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 3.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.6317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -3.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 2.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2355 3.6946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.8717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -5.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 3.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 5.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 4.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0205 6.2351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 5.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 33 1 0 0 0 0 4 25 1 0 0 0 0 4 72 1 0 0 0 0 5 25 2 0 0 0 0 6 17 1 0 0 0 0 20 6 1 6 0 0 0 6 61 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 7 70 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 43 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 15 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 16 1 0 0 0 0 14 17 1 0 0 0 0 14 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 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 62 1 0 0 0 0 21 24 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 28 30 2 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 35 36 2 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 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 42 2 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > 70248575 > 1 > 841 > 5 > 4 > 13 > AAADcfB/OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAQCAAADTzhngY8zvLJlgCoAzX3XACCiCAxIiAI2aG+bJgONvbEsbuGeCjm9hHY6AeY2fKOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA== > (2S)-2-[[4-(2-benzyloxyphenyl)-2-[cyclohexyl(hydroxy)methyl]butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-1-oxo-4-(2-phenylmethoxyphenyl)butyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(oxidanyl)methyl]-4-(2-phenylmethoxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[4-(2-benzoxyphenyl)-2-[cyclohexyl(hydroxy)methyl]butanoyl]amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C35H40N2O5/c38-33(26-14-5-2-6-15-26)29(20-19-25-13-7-10-18-32(25)42-23-24-11-3-1-4-12-24)34(39)37-31(35(40)41)21-27-22-36-30-17-9-8-16-28(27)30/h1,3-4,7-13,16-18,22,26,29,31,33,36,38H,2,5-6,14-15,19-21,23H2,(H,37,39)(H,40,41)/t29?,31-,33?/m0/s1 > BFPNPGQIAODIGJ-KHKHLKIQSA-N > 6.8 > 568.29372238 > C35H40N2O5 > 568.7 > C1CCC(CC1)C(C(CCC2=CC=CC=C2OCC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)O > C1CCC(CC1)C(C(CCC2=CC=CC=C2OCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)O > 112 > 568.29372238 > 0 > 42 > 1 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 9 1 3 14 16 3 19 22 8 19 23 8 22 27 8 23 28 8 24 26 8 24 29 8 26 31 8 26 32 8 27 30 8 28 30 8 31 34 8 32 35 8 34 36 8 35 36 8 37 38 8 37 39 8 38 40 8 39 41 8 40 42 8 41 42 8 20 6 6 7 29 8 7 31 8 $$$$