70249484 -OEChem-03282418302D 69 72 0 1 0 0 0 0 0999 V2000 5.9209 1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 1.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -2.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2101 2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.6778 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5422 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 2.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8529 4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 3.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 4.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 0.9335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5458 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2136 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -1.1738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1921 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8600 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4813 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6242 2.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4854 2.1392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 3.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 2.8847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2092 2.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 2.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 4.9428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 3.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 4.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3578 4.8570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 5.1046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 0.8056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0721 1.4673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3145 1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 1.9330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2963 -0.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4666 -0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 -1.8888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 -1.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.1353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.7553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -2.1734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6091 1.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0880 1.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 2.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 24 1 0 0 0 0 4 64 1 0 0 0 0 5 24 2 0 0 0 0 6 17 1 0 0 0 0 19 6 1 6 0 0 0 6 52 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 61 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 36 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 70249484 > 1 > 697 > 5 > 4 > 10 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADTzhngY+zvLJlgCoAzX3XACCiCAxIiAI2aG+bJgONvbEsbuEcChm9hHY6AeY/f7OgAAAAAAKAAAAAAAAABQAAAAAAAAAAA== > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-2-[(2-methoxyphenyl)methyl]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[(3-cyclohexyl-3-hydroxy-2-o-anisyl-propanoyl)amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C28H34N2O5/c1-35-25-14-8-5-11-19(25)15-22(26(31)18-9-3-2-4-10-18)27(32)30-24(28(33)34)16-20-17-29-23-13-7-6-12-21(20)23/h5-8,11-14,17-18,22,24,26,29,31H,2-4,9-10,15-16H2,1H3,(H,30,32)(H,33,34)/t22?,24-,26?/m0/s1 > LDXZHFWJDYQBPO-NEQFMPMPSA-N > 4.1 > 478.24677219 > C28H34N2O5 > 478.6 > COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O > COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O > 112 > 478.24677219 > 0 > 35 > 1 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 9 1 3 15 16 3 18 20 8 18 22 8 20 25 8 22 26 8 23 27 8 23 29 8 25 28 8 26 28 8 27 30 8 27 31 8 30 32 8 31 34 8 32 35 8 34 35 8 19 6 6 7 29 8 7 30 8 $$$$