70248072 -OEChem-05132404392D 69 72 0 1 0 0 0 0 0999 V2000 9.2136 0.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 3.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 -1.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -2.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -3.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8564 2.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5458 1.4087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8349 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1886 3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 3.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 1.2025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4778 4.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.9048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2531 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -2.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 4.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 3.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2498 2.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 0.8194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 1.9458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4488 2.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 3.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 2.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6925 3.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 4.0039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4787 4.6737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 4.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 1.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0041 4.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2465 4.8355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4258 2.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6682 2.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 0.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3946 1.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 1.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -0.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 -0.4913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 -1.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 4.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.8951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -4.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 4.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 4.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -1.9043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.6762 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 23 1 0 0 0 0 3 65 1 0 0 0 0 4 25 1 0 0 0 0 4 66 1 0 0 0 0 5 25 2 0 0 0 0 6 17 1 0 0 0 0 19 6 1 6 0 0 0 6 54 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 62 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 14 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 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 15 47 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 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 26 29 1 0 0 0 0 26 32 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 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 > 70248072 > 1 > 697 > 5 > 5 > 10 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADTzhngY8zvLJkgCoAzX3XACCgCAxIiAI2aG+bJgKNvbCkbOEcAhm9hHY2AeY2fKOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA== > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(oxidanyl)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid > (2S)-2-[[2-[cyclohexyl(hydroxy)methyl]-4-(2-hydroxyphenyl)butanoyl]amino]-3-(1H-indol-3-yl)propionic acid > InChI=1S/C28H34N2O5/c31-25-13-7-4-8-18(25)14-15-22(26(32)19-9-2-1-3-10-19)27(33)30-24(28(34)35)16-20-17-29-23-12-6-5-11-21(20)23/h4-8,11-13,17,19,22,24,26,29,31-32H,1-3,9-10,14-16H2,(H,30,33)(H,34,35)/t22?,24-,26?/m0/s1 > PNTLOYNQIYSHFT-NEQFMPMPSA-N > 4.3 > 478.24677219 > C28H34N2O5 > 478.6 > C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)O > C1CCC(CC1)C(C(CCC2=CC=CC=C2O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)O > 123 > 478.24677219 > 0 > 35 > 1 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 9 1 3 14 16 3 20 23 8 20 24 8 22 26 8 22 27 8 23 28 8 24 30 8 26 29 8 26 32 8 28 31 8 29 33 8 30 31 8 32 34 8 33 35 8 34 35 8 19 6 6 7 27 8 7 29 8 $$$$