70244756 -OEChem-04252406562D 63 66 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 8.9030 -0.5551 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 8.1886 2.8345 0.0000 C 0 0 0 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 6.8994 1.6778 0.0000 C 0 0 3 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 6.8529 4.3231 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 8.8564 2.0902 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 10.1921 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.2964 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 10.5028 1.5521 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 3.7320 -2.6353 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 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 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 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 6.4854 2.1392 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 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 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 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 8.4424 2.5517 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 10.6062 0.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0276 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1095 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3170 -1.0166 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 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 11 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 19 6 1 6 0 0 0 6 48 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 58 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 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 70244756 > 1 > 667 > 5 > 5 > 8 > AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADTzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKNvbClbOEcAhm9hHY2Af62fKOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA== > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-2-(2-hydroxyphenyl)-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C26H30N2O5/c29-22-13-7-5-11-19(22)23(24(30)16-8-2-1-3-9-16)25(31)28-21(26(32)33)14-17-15-27-20-12-6-4-10-18(17)20/h4-7,10-13,15-16,21,23-24,27,29-30H,1-3,8-9,14H2,(H,28,31)(H,32,33)/t21-,23?,24?/m0/s1 > OUQMQUAPSBGISW-KHRZNOOSSA-N > 3.6 > 450.21547206 > C26H30N2O5 > 450.5 > C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O > C1CCC(CC1)C(C(C2=CC=CC=C2O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)O > 123 > 450.21547206 > 0 > 33 > 1 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 1 3 15 17 3 16 18 8 16 20 8 18 22 8 20 23 8 22 25 8 23 25 8 24 27 8 24 28 8 27 29 8 27 30 8 29 31 8 30 32 8 31 33 8 32 33 8 19 6 6 7 28 8 7 29 8 $$$$