69654582 -OEChem-05082405382D 71 74 0 1 0 0 0 0 0999 V2000 4.6783 5.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 2.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 1.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 3.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.8914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 4.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 1.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 1.8426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4519 0.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7988 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5719 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7249 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4519 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 2.3535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 4.0422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 4.4407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 4.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 5.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 3.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5719 -1.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.0762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2249 0.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -0.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3819 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 -1.6951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 5.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -4.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1419 -3.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7249 -6.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5719 -6.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 -5.3862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 29 1 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 21 1 0 0 0 0 5 57 1 0 0 0 0 6 19 2 0 0 0 0 7 21 2 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 13 9 1 1 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 56 1 0 0 0 0 11 26 2 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 20 22 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 37 1 0 0 0 0 33 63 1 0 0 0 0 34 38 2 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > 69654582 > 1 > 800 > 10 > 2 > 14 > AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADCzh3gYyz7PIFgisAyTyXACD+KBhKjhImL2+7JgPZqLksbufeirk1hH66Afw0BIOIQABAAAAQQBCAAIAAACCAAAAAAAAAA== > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-[(4-methoxyphenoxy)-oxomethyl]amino]propanoic acid > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid > (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-benzyl]-(4-methoxyphenoxy)carbonyl-amino]propionic acid > InChI=1S/C29H31N3O7S/c1-19(28(33)34)32(29(35)39-22-11-9-21(36-2)10-12-22)18-20-8-13-24(37-3)25(16-20)38-15-14-30-17-27-31-23-6-4-5-7-26(23)40-27/h4-13,16,19,30H,14-15,17-18H2,1-3H3,(H,33,34)/t19-/m0/s1 > GZXFJMJFTOLJNK-IBGZPJMESA-N > 2.4 > 565.18827151 > C29H31N3O7S > 565.6 > CC(C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2)C(=O)OC4=CC=C(C=C4)OC > C[C@@H](C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2)C(=O)OC4=CC=C(C=C4)OC > 148 > 565.18827151 > 0 > 40 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 26 8 1 27 8 11 26 8 11 28 8 14 15 8 14 18 8 15 17 8 17 20 8 18 22 8 20 22 8 27 28 8 27 30 8 28 31 8 29 33 8 29 34 8 30 35 8 31 36 8 33 37 8 34 38 8 35 36 8 37 39 8 38 39 8 13 9 5 $$$$