60190161 -OEChem-05042419342D 64 67 0 1 0 0 0 0 0999 V2000 10.5920 1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6082 -1.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5920 1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3301 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 0.9453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 2.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5920 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2976 -0.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0920 2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6209 0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 2.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 3.1216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7052 -0.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2985 -0.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4843 1.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1746 1.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9114 -0.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3181 0.4082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 2.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4020 3.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5551 2.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2149 -1.2898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 4.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 36 3 0 0 0 0 10 11 1 0 0 0 0 10 14 1 1 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 M END > 60190161 > 1 > 918 > 7 > 1 > 7 > AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgQASAAADCjl3gaygJMIEgK4ByVyVHDigCAnAiAImCG4ZNgI8PLA1bGUYQhmggDIyY+Y2fOOwAACAAAAAACAAAQAAAAAAAAAAAAAAA== > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-ethylsulfonyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > (3S)-4-[3-(4-cyanophenyl)phenyl]-2-esyl-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide > InChI=1S/C27H28N4O4S/c1-4-36(34,35)31-17-22-15-23(27(33)30(2)3)29-26(25(22)24(31)12-13-32)21-7-5-6-20(14-21)19-10-8-18(16-28)9-11-19/h5-11,14-15,24,32H,4,12-13,17H2,1-3H3/t24-/m0/s1 > OVTWRVBZEFGXRK-DEOSSOPVSA-N > 2.4 > 504.18312656 > C27H28N4O4S > 504.6 > CCS(=O)(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N(C)C > CCS(=O)(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N(C)C > 123 > 504.18312656 > 0 > 36 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 14 5 11 13 8 11 15 8 13 16 8 16 19 8 20 22 8 20 24 8 22 25 8 24 26 8 25 27 8 26 27 8 28 31 8 28 32 8 31 33 8 32 34 8 33 35 8 34 35 8 7 15 8 7 19 8 $$$$