70066666 -OEChem-04262412212D 66 68 0 1 0 0 0 0 0999 V2000 4.6783 1.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 0.0613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7619 -1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.7320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 -1.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1793 -1.9441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8695 -2.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4519 -2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6793 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 -0.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -0.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 1.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6419 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8819 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4519 2.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5719 -3.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3695 3.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 2.8101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1542 1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8445 2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2988 3.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0719 4.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2249 3.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 9 8 1 1 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 16 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 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 70066666 > 1 > 607 > 6 > 2 > 14 > AAADcfB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADQiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeY7vCOQAAAAAAAAQCAAAAAAAACAAAAAAAAAA== > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid > (4R)-2-[4-(1,3-benzothiazol-2-yl)butyl]-4-[2-(4-propylphenyl)ethyl]glutaric acid > InChI=1S/C27H33NO4S/c1-2-7-19-12-14-20(15-13-19)16-17-22(27(31)32)18-21(26(29)30)8-3-6-11-25-28-23-9-4-5-10-24(23)33-25/h4-5,9-10,12-15,21-22H,2-3,6-8,11,16-18H2,1H3,(H,29,30)(H,31,32)/t21?,22-/m1/s1 > LDNHELINMXXTIK-FOIFJWKZSA-N > 7 > 467.21302971 > C27H33NO4S > 467.6 > CCCC1=CC=C(C=C1)CCC(CC(CCCCC2=NC3=CC=CC=C3S2)C(=O)O)C(=O)O > CCCC1=CC=C(C=C1)CC[C@H](CC(CCCCC2=NC3=CC=CC=C3S2)C(=O)O)C(=O)O > 116 > 467.21302971 > 0 > 33 > 1 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 19 8 1 26 8 18 20 8 18 21 8 20 23 8 21 24 8 22 23 8 22 24 8 26 27 8 26 29 8 27 30 8 29 32 8 30 33 8 32 33 8 6 19 8 6 27 8 7 10 3 9 8 5 $$$$