122190 -OEChem-03292406072D 46 48 0 1 0 0 0 0 0999 V2000 2.0000 -1.1499 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 -1.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 -1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 2.4732 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8088 0.5246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0676 1.4906 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5878 -0.3410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7588 0.2182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0344 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2078 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4666 0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8310 3.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -1.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5406 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7057 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -3.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -3.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5888 -0.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4370 1.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -0.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 -0.3972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 1.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 1.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0128 -0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8017 -0.1620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0606 0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6615 1.5703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3680 3.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 3.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 3.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 -1.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 1.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 -2.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 0.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1324 -3.8262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9709 -3.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 -2.7313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 -2.8134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -3.6678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -3.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 1 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 1 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 122190 > 1 > 406 > 3 > 0 > 4 > AAADceB6MAAAAgAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAgAAAADTzjmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCGIAAmgACIiAeY2eOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > isopropyl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate > (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid propan-2-yl ester > propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate > propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate > propan-2-yl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate > (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester > InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1 > ZAQLTGAFVMGUMB-IFFAKLHKSA-N > 4.1 > 413.08518 > C18H24INO2 > 413.3 > CC(C)OC(=O)C1C2CCC(N2C)CC1C3=CC=C(C=C3)I > CC(C)OC(=O)[C@@H]1[C@H]2CCC(N2C)C[C@@H]1C3=CC=C(C=C3)I > 29.5 > 413.08518 > 0 > 22 > 3 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 15 8 12 16 8 15 18 8 16 19 8 18 20 8 19 20 8 5 23 5 6 11 3 7 14 5 8 12 5 $$$$