213047 -OEChem-05132409382D 91 97 0 1 0 0 0 0 0999 V2000 6.2633 -10.5546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -6.1945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -5.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2633 -6.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -3.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3894 6.7630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 0.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 2.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 6.4842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 8.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1293 8.0230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -7.4546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -5.9158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -6.5546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4953 0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -5.0158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5723 -5.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -4.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -6.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 3.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -7.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -2.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1293 -8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 -8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 5.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 4.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7171 8.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1293 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -9.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -6.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3104 9.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7116 8.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 10.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -7.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -8.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 0.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 1.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 1.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 0.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1059 1.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7074 2.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 2.5668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 1.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 -4.7343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1387 -5.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -5.0666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -3.4332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -4.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 -7.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -7.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 -0.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -0.7058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 3.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 3.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -7.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -7.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 -2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -2.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 5.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 5.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9693 8.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -9.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 -9.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 10.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 9.3989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 6.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 8.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3282 8.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7764 9.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3997 10.1902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2626 11.0562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 10.9191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -7.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 -8.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -8.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -7.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 42 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 42 1 0 0 0 0 11 46 2 0 0 0 0 12 44 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 44 2 0 0 0 0 14 49 2 0 0 0 0 15 24 1 6 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 6 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 66 1 0 0 0 0 28 35 2 0 0 0 0 28 67 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 37 1 0 0 0 0 30 68 1 0 0 0 0 31 38 2 0 0 0 0 31 69 1 0 0 0 0 32 40 1 0 0 0 0 32 70 1 0 0 0 0 33 41 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 45 1 0 0 0 0 39 47 1 1 0 0 0 39 76 1 0 0 0 0 40 43 2 0 0 0 0 40 77 1 0 0 0 0 41 43 1 0 0 0 0 41 78 1 0 0 0 0 45 48 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 46 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 48 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 49 88 1 0 0 0 0 50 89 1 0 0 0 0 50 90 1 0 0 0 0 50 91 1 0 0 0 0 M END > 213047 > 1 > 1130 > 10 > 0 > 12 > AAADcfB/+ABEAAAAAAAAAAAAAAAAAWJEAAA8YMEAAAAAAAAB1AAAHgYIAAAADD7l2Ca33ocMFAiqAiRDdACSWAtxp5AfyAAOboidbiLlu5u2OCjtxhPO6CewwKAOBECAAAAAAAAIgQAAAAAAAAAAAAAAAA== > 4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1R)-1-methylpropyl]-1,2,4-triazol-3-one > 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-1,2,4-triazol-3-one > 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one > 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one > 2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one > 4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazino]phenyl]-2-[(1R)-1-methylpropyl]-1,2,4-triazol-3-one > InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1 > HQSRVYUCBOCBLY-XOOFNSLWSA-N > 5.4 > 716.2660007 > C36H41ClN8O4S > 717.3 > CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CSC6=NN=CN6C)C7=CC=C(C=C7)Cl > CC[C@@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CSC6=NN=CN6C)C7=CC=C(C=C7)Cl > 126 > 716.2660007 > 0 > 50 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 11 8 10 42 8 11 46 8 12 44 8 12 49 8 13 14 8 13 44 8 14 49 8 15 24 6 20 23 6 22 27 8 22 28 8 25 30 8 25 31 8 26 32 8 26 33 8 27 34 8 28 35 8 29 34 8 29 35 8 30 37 8 31 38 8 32 40 8 33 41 8 36 37 8 36 38 8 39 47 5 40 43 8 41 43 8 9 42 8 9 46 8 $$$$