72200413 -OEChem-05132421452D 55 57 0 1 0 0 0 0 0999 V2000 6.8100 -3.5306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -2.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -0.9325 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3100 1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 -1.7985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3100 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3100 -2.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3100 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1760 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 2.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 2.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9081 3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 -1.4694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8469 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 -0.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -1.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7866 -0.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2319 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8334 0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7866 0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 1.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7023 -2.4091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 -2.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 2.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6994 1.9598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -0.6225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -1.2425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6391 3.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 1.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -4.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 4.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 2.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 3.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 1 47 1 0 0 0 0 2 25 1 0 0 0 0 2 55 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 1 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 M CHG 1 3 1 M END > 72200413 > 1 > 366 > 2 > 3 > 6 > AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADRThmAYyBoPAAgCAAiBCAAACAAAgIAAIiIAOCIgINiKCkRKEcAAm0BGImAeQ4OQOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > 4-[(1R,2S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-methyl-propyl]phenol > 4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidin-1-iumyl]propyl]phenol > 4-[(1R,2S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-methylpropyl]phenol > 4-[(1R,2S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-methylpropyl]phenol > 4-[(1R,2S)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidin-1-ium-1-yl]propyl]phenol > 4-[(1R,2S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-hydroxy-2-methyl-propyl]phenol > InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/p+1/t17-,22+/m0/s1 > WVZSEUPGUDIELE-HTAPYJJXSA-O > 4.2 > 340.227654200 > C22H30NO2+ > 340.5 > CC(C[NH+]1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O > C[C@@H](C[NH+]1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O > 44.9 > 340.227654200 > 1 > 25 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 1 5 10 13 5 14 16 8 14 17 8 15 18 8 15 19 8 16 20 8 17 21 8 18 23 8 19 24 8 20 22 8 21 22 8 23 25 8 24 25 8 $$$$