60193492 -OEChem-05092412512D 62 66 0 1 0 0 0 0 0999 V2000 7.5673 -4.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3037 3.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -2.7246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -2.7246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8352 -1.7246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8890 -3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -3.2246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3054 -2.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -0.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4773 -1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4853 -0.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 1.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 2.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5755 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 2.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5717 3.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7037 3.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 4.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 4.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 5.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1678 3.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -3.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -0.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 -3.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -3.5962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -3.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -1.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 -2.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -3.0346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 -4.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -4.8072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 0.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 -1.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -0.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -0.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0234 0.1318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -5.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 1.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 0.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 2.8437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 1.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 3.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 5.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 5.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 5.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4799 3.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7035 4.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8557 4.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 50 1 0 0 0 0 2 14 2 0 0 0 0 3 29 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 1 0 0 0 7 11 1 0 0 0 0 7 36 1 1 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 1 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 3 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60193492 > 1 > 766 > 4 > 2 > 6 > AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFixUAAAHgAQCAAADSzhmAYyxoPABgDIEiVSUAiCCAAhIgAIiIEObIgONjLE9ZuEcChk1hHY6Ae42PKOCAACAAAKAAAQAAQAABQAAAAAAAAAAA== > 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone > 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone > 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone > 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone > 1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone > 1-[(3aS,4R,9bS)-8-[2-(2-methoxyphenyl)ethynyl]-4-methylol-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone > InChI=1S/C29H28N2O3/c1-34-27-10-6-5-9-22(27)13-11-21-12-14-25-24(17-21)29-23(26(19-32)30-25)15-16-31(29)28(33)18-20-7-3-2-4-8-20/h2-10,12,14,17,23,26,29-30,32H,15-16,18-19H2,1H3/t23-,26-,29-/m0/s1 > ADRXWOYBHVFFAG-FSEMWLHASA-N > 4.4 > 452.20999276 > C29H28N2O3 > 452.5 > COC1=CC=CC=C1C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)CC5=CC=CC=C5)CO > COC1=CC=CC=C1C#CC2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO > 61.8 > 452.20999276 > 0 > 34 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 11 12 8 11 15 8 12 16 8 15 18 8 16 19 8 18 19 8 20 22 8 20 23 8 22 24 8 23 25 8 24 27 8 25 27 8 28 29 8 28 30 8 29 31 8 30 32 8 31 33 8 32 33 8 6 35 5 7 36 5 9 13 5 $$$$