70454625 -OEChem-05072407002D 90 93 0 1 0 0 0 0 0999 V2000 5.3395 7.5001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 7.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 14.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 11.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9895 6.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 4.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 11.5571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4278 13.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 13.0571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 5.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4278 11.7524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 7.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2575 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2575 3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5254 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2575 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2575 6.1200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3914 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 4.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4816 13.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4816 12.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 13.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 12.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 5.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 6.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1235 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 7.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0114 12.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 10.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7385 14.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 13.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 6.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 5.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 8.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 5.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 7.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 5.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4754 6.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 9.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 8.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 10.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 9.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 10.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9284 1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4695 1.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 2.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7714 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0114 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8354 2.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2154 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6604 3.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6604 4.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7014 7.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 6.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 6.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6314 12.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 10.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 9.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2356 10.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3278 14.1197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9311 14.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1491 14.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 14.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 13.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5735 13.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 4.8213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 8.1305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 4.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 3.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 4.5155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 5.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 9.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 8.4474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6604 7.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 10.6511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 10.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 11.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 31 1 0 0 0 0 2 87 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 31 2 0 0 0 0 6 38 2 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 34 1 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 8 35 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 10 29 1 0 0 0 0 10 38 1 0 0 0 0 10 42 1 0 0 0 0 11 25 1 0 0 0 0 11 33 2 0 0 0 0 12 32 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 19 31 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 21 23 2 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 32 1 0 0 0 0 30 41 1 0 0 0 0 32 39 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 40 43 2 0 0 0 0 40 79 1 0 0 0 0 41 44 2 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 45 47 1 0 0 0 0 45 85 1 0 0 0 0 46 48 2 0 0 0 0 46 86 1 0 0 0 0 47 49 2 0 0 0 0 47 88 1 0 0 0 0 48 49 1 0 0 0 0 48 89 1 0 0 0 0 49 90 1 0 0 0 0 M END > 70454625 > 1 > 899 > 7 > 1 > 5 > AAADcfB/uAAEAAAAAAAAAAAAAAAAAWAAAAA8YMEABAAAAFgB1AAAHgIACAAADQrBniQ3+JcMEgCoAyfzfACCgC03F6AJ2AGodtiIaLrB37GUYIhsxyPIyGeYyOCOwABAIAACAACAAIBAAAQAAAAAAAAAAA== > 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-(4-isobutylphenyl)propanoic acid;1,3,7-trimethylpurine-2,6-dione > 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione > 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione > 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione > 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;1,3,7-trimethylpurine-2,6-dione > caffeine;7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2-(4-isobutylphenyl)propionic acid > InChI=1S/C16H13ClN2O.C13H18O2.C8H10N4O2/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h2-9H,10H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15);4H,1-3H3 > RGJUPBYWSQKLRP-UHFFFAOYSA-N > 684.2826961 > C37H41ClN6O5 > 685.2 > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 > 128 > 684.2826961 > 0 > 49 > 0 > 1 > 0 > 0 > 0 > 3 > -1 > 1 5 255 > 11 25 8 11 33 8 15 20 8 15 21 8 18 22 8 18 23 8 19 26 3 20 22 8 21 23 8 24 25 8 24 27 8 29 30 8 29 40 8 30 41 8 39 45 8 39 46 8 40 43 8 41 44 8 43 44 8 45 47 8 46 48 8 47 49 8 48 49 8 7 25 8 7 28 8 8 24 8 8 33 8 9 27 8 9 28 8 $$$$