41072701 -OEChem-04232401282D 62 65 0 1 0 0 0 0 0999 V2000 10.2566 -2.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 -3.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 0.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -1.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -1.2356 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 7.7566 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 -2.1016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7566 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2566 -2.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 2.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 3.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7566 -3.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1746 3.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 3.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7566 -3.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 -2.3137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 -2.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3766 -2.1016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 0.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 -0.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7316 -1.6341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7316 -0.8371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3392 -0.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6489 0.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1785 -1.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 1.9551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 3.6097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1740 -4.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8643 -4.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 1.8844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.2644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 0.6444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7128 3.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2702 4.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7566 -4.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3766 -3.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7566 -3.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -2.2672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -1.7349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -1.2471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 -1.9817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.4605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 49 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 6 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 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 M CHG 1 7 1 M END > 41072701 > 1 > 671 > 6 > 2 > 8 > AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEjB9AAAHgAQCAAADQThmAYyDsPABkCIAqDSCACCCAAkIAAIiIEMDMgMJz6OtRuGeWjn8BGIuYf//f7OwQADAAAYAACCAAYAADAAAAAAAAAAAA== > ethyl (3S)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperidin-1-ium-3-carboxylate > (3S)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-4-benzo[g]benzofuranyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester > ethyl (3S)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperidin-1-ium-3-carboxylate > ethyl (3S)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]piperidin-1-ium-3-carboxylate > ethyl (3S)-1-[(3-ethoxycarbonyl-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-4-yl)methyl]piperidin-1-ium-3-carboxylate > (3S)-1-[(3-carbethoxy-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester > InChI=1S/C25H29NO6/c1-4-30-24(28)16-9-8-12-26(13-16)14-19-21-20(25(29)31-5-2)15(3)32-23(21)18-11-7-6-10-17(18)22(19)27/h6-7,10-11,16,27H,4-5,8-9,12-14H2,1-3H3/p+1/t16-/m0/s1 > BCXVAXZHAOLUNV-INIZCTEOSA-O > 4.4 > 440.20731268 > C25H30NO6+ > 440.5 > CCOC(=O)C1CCC[NH+](C1)CC2=C(C3=CC=CC=C3C4=C2C(=C(O4)C)C(=O)OCC)O > CCOC(=O)[C@H]1CCC[NH+](C1)CC2=C(C3=CC=CC=C3C4=C2C(=C(O4)C)C(=O)OCC)O > 90.4 > 440.20731268 > 1 > 32 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 16 8 14 17 8 16 18 8 16 20 8 17 19 8 18 21 8 19 21 8 19 23 8 2 18 8 2 22 8 20 22 8 21 24 8 23 28 8 24 29 8 28 29 8 9 15 6 $$$$