448972 -OEChem-10051719573D 51 53 0 0 0 0 0 0 0999 V2000 -1.0629 1.8757 1.9691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -3.2081 0.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 1.1787 2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -0.5905 -2.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 0.0284 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 0.0677 -0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -1.1592 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -1.4836 -0.4048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2113 -3.5734 0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -3.9624 1.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.0053 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 1.1842 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 1.1113 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -1.1171 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 2.1636 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6404 -1.8638 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 0.8321 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 3.3486 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 1.1503 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.2528 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 -3.1370 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 0.8790 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -0.0188 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 0.2945 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 -2.7320 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 4.2929 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 0.1672 3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.2907 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -1.3324 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 5.0659 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 0.7824 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.6848 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 1.3188 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 2.0427 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 1.6339 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 2.5335 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 3.8753 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 2.9814 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 0.0037 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -3.6383 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -4.8832 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 0.5930 4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -0.6772 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -0.1804 3.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 0.9408 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7360 -0.3138 -3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.8944 -3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -2.0308 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3886 -1.5225 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 -1.5024 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 5.7515 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 25 1 0 0 0 0 9 21 1 0 0 0 0 9 25 2 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 26 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 26 30 3 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > DB02550 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCIOVTSUEXGUFJ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1 > InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26) > KCIOVTSUEXGUFJ-UHFFFAOYSA-N > C20H21ClFN5O3 > 433.864 > 433.131695475 > 7 > 51 > 4.866031169616668e-07 > 43.10581159596499 > 1 > 1 > 0 > 1 > 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine > 3.86 > 3.3633727790000005 > -4.34 > 1 > 0 > 3 > 0 > 17.642240600481074 > 0.7189183717882044 > 97.31 > 112.65279999999998 > 8 > 1 > 2.00e-02 g/l > tetrahydrofolic acid > 0 $$$$