448991 -OEChem-10121501462D 55 57 0 1 0 0 0 0 0999 V2000 5.1350 4.4050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 4.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 -1.3997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6793 0.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.4050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9900 -2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2629 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 -3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -3.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -2.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -4.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -3.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1826 -2.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8829 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -2.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9081 -3.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 -3.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 -3.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5751 -2.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0963 -1.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -4.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 51 1 0 0 0 0 3 30 1 0 0 0 0 3 55 1 0 0 0 0 4 30 2 0 0 0 0 11 5 1 1 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 43 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 M END > 448991 > 1 > 583 > 8 > 4 > 8 > AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgIQCAAADSrhnyY3+L/MEgCoAybzbACCgC01F6AJ2KEoftiKfnLB39GUdQhs0APY3aeY2SOeCAAAAAIBAAAQAAAABAIAAAAAAAAAAA== > 2-chloro-4-[[2-[[(1R)-1-(hydroxymethyl)-2-methyl-propyl]amino]-9-isopropyl-purin-6-yl]amino]benzoic acid > 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-yl-6-purinyl]amino]benzoic acid > 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid > 2-chloranyl-4-[[2-[[(2R)-3-methyl-1-oxidanyl-butan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]benzoic acid > 2-chloro-4-[[9-isopropyl-2-[[(1R)-2-methyl-1-methylol-propyl]amino]purin-6-yl]amino]benzoic acid > InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1 > ZKDXRFMOHZVXSG-HNNXBMFYSA-N > 3.8 > 432.167666 > C20H25ClN6O3 > 432.9039 > CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=CN2C(C)C > CC(C)[C@H](CO)NC1=NC2=C(C(=N1)NC3=CC(=C(C=C3)C(=O)O)Cl)N=CN2C(C)C > 125 > 432.167666 > 0 > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 17 > 1 5 255 > 17 19 8 19 20 8 24 25 8 24 26 8 25 27 8 26 28 8 27 29 8 28 29 8 11 5 5 6 17 8 6 21 8 7 17 8 7 18 8 8 18 8 8 20 8 9 19 8 9 21 8 $$$$