6914609 -OEChem-10051721013D 54 56 0 1 0 0 0 0 0999 V2000 -4.7265 -0.8687 1.5522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -4.4406 1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -2.5021 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 1.2078 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -0.8127 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -0.2879 0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2443 2.7450 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 1.9601 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 3.5730 -0.9833 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 -3.0229 0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1120 -2.9413 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -4.4489 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -3.8015 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5995 -3.3071 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 0.6475 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 0.5180 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 -1.1532 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 1.4891 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 1.0445 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 2.5412 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 1.0099 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 1.0227 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 1.7981 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 2.7599 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 0.6762 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 2.5998 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 0.5161 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.4778 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -2.4246 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -1.9034 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 -3.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -5.1259 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -4.8512 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -3.6234 -3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -4.8716 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -3.5615 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -2.7074 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -3.1140 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -4.3642 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0734 -0.4439 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 3.3174 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 2.0867 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 0.4952 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.7183 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.7404 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9015 0.5082 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 2.1000 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 2.9239 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -5.3572 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 3.6345 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.0677 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9450 1.3546 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 3.4575 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 4.3860 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 49 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 52 1 0 0 0 0 M END > DB07379 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RAMROQQYRRQPDL-OAHLLOKOSA-N/SDF?record_type=3d > [H][C@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC(N)=C2)=N1)C(C)C > InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 > RAMROQQYRRQPDL-OAHLLOKOSA-N > C19H26ClN7O > 403.909 > 403.188736196 > 7 > 54 > 0.006503969768171675 > 43.58172333709335 > 1 > 4 > 0 > 1 > (2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol > 3.11 > 3.2755491500000007 > -3.69 > 1 > 0 > 3 > 0 > 14.917206450259162 > 13.971062376610007 > 4.112541777074461 > 113.91 > 113.80089999999998 > 7 > 1 > 8.22e-02 g/l > biotin > 0 $$$$