53517374 -OEChem-03292411502D 47 49 0 0 0 0 0 0 0999 V2000 4.6783 2.5368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 4.0747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3819 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.1121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.9221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3819 4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -4.0201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -4.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -4.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 26 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 53517374 > 1 > 558 > 5 > 2 > 7 > AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAiB3gAyybLIEgisAyXyXACD8KBhCjhImD0wZJgIILLgkZGEYAhklADoyAeYyAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA== > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)-5-hexenoic acid > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid > (Z)-6-(4-acetamidophenyl)-5-(1,3-benzothiazol-2-yl)hex-5-enoic acid > InChI=1S/C21H20N2O3S/c1-14(24)22-17-11-9-15(10-12-17)13-16(5-4-8-20(25)26)21-23-18-6-2-3-7-19(18)27-21/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,22,24)(H,25,26)/b16-13- > YVSLMLHXJWCRCJ-SSZFMOIBSA-N > 4.2 > 380.11946368 > C21H20N2O3S > 380.5 > CC(=O)NC1=CC=C(C=C1)C=C(CCCC(=O)O)C2=NC3=CC=CC=C3S2 > CC(=O)NC1=CC=C(C=C1)/C=C(/CCCC(=O)O)\C2=NC3=CC=CC=C3S2 > 108 > 380.11946368 > 0 > 27 > 0 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 1 10 8 1 14 8 13 16 8 13 17 8 14 15 8 14 19 8 15 20 8 16 22 8 17 23 8 19 24 8 20 25 8 21 22 8 21 23 8 24 25 8 5 10 8 5 15 8 $$$$