24747539 -OEChem-04242412072D 63 64 0 1 0 0 0 0 0999 V2000 6.4103 -0.8616 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.4431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.0771 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.8091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -1.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3638 3.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 2.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -0.0569 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4103 0.7478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4939 0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9939 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 -0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4939 -0.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9939 -1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9939 -1.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4939 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4939 -2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9939 -3.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0228 0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -0.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5765 -0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 1.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 1.4063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 2.1862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0765 1.0212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 1.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4113 -0.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 -0.6675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5765 0.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 0.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9113 -1.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6016 -1.5335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0765 -0.7109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 -0.3124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4113 -2.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1016 -2.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5765 -1.5769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8863 -1.1784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9113 -2.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6016 -3.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0765 -2.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3863 -2.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 3.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4570 -3.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3039 -4.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5309 -3.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 7 25 1 0 0 0 0 7 60 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 24747539 > 1 > 663 > 8 > 1 > 13 > AAADcfB6OYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHwQASAAADCjB2BQyCYIAAgKIAiDSCHDCABAgAAAIiBkIBIgIIDqAkRGEYAhmgACIiAeYyOCOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA== > 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid > 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid > 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid > 2-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid > 2-[(3S)-2-dodecyl-1,1-bis(oxidanylidene)-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]ethanoic acid > 2-[(3S)-1,1-diketo-2-lauryl-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetic acid > InChI=1S/C22H32F3NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-26-19(16-21(27)28)18-15-17(22(23,24)25)12-13-20(18)31(26,29)30/h12-13,15,19H,2-11,14,16H2,1H3,(H,27,28)/t19-/m0/s1 > VIDDYFSFWDYDCF-IBGZPJMESA-N > 6.6 > 463.20041416 > C22H32F3NO4S > 463.6 > CCCCCCCCCCCCN1C(C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)O > CCCCCCCCCCCCN1[C@H](C2=C(S1(=O)=O)C=CC(=C2)C(F)(F)F)CC(=O)O > 83.1 > 463.20041416 > 0 > 31 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 15 6 11 13 8 11 17 8 13 19 8 17 21 8 19 23 8 21 23 8 $$$$