16219422 -OEChem-05132417122D 69 71 0 1 0 0 0 0 0999 V2000 9.1972 7.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 14.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 9.6200 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.9292 11.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 4.1200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0632 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 8.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 9.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 10.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 11.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6613 11.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 7.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2753 8.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6738 8.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9851 8.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5866 8.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6602 10.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8872 9.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 9.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 12.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1982 11.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 14.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 14.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 15 2 0 0 0 0 4 24 2 0 0 0 0 5 68 1 0 0 0 0 5 69 1 0 0 0 0 9 6 1 1 0 0 0 6 12 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 28 1 0 0 0 0 8 37 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 44 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 16219422 > 1 > 705 > 8 > 3 > 12 > AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgAQCAAADCzhmgY//pPIFgCoArb3bACCiCk1IiAJ2KG+bNiOJvrEvbuHeajs0BPY6eeYyOCOIAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid;hydrate > (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid;hydrate > (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrate > (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid;hydrate > (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid;hydrate > (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid;hydrate > InChI=1S/C30H29N3O4.H2O/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23;/h2-18,27,32H,19-21H2,1H3,(H,35,36);1H2/t27-;/m0./s1 > XSITZVFUXCLFMK-YCBFMBTMSA-N > 513.22637110 > C30H31N3O5 > 513.6 > CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.O > CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4.O > 92.8 > 513.22637110 > 0 > 38 > 1 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 11 13 8 11 14 8 12 16 8 12 20 8 13 18 8 14 19 8 16 23 8 17 18 8 17 19 8 20 25 8 23 26 8 25 26 8 27 30 8 27 31 8 28 32 8 30 33 8 31 34 8 32 35 8 33 36 8 34 36 8 35 38 8 37 38 8 9 6 5 8 28 8 8 37 8 $$$$