9810927 -OEChem-10051722523D 55 59 0 1 0 0 0 0 0999 V2000 -9.4572 -1.2819 -0.0224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 -2.4955 1.4899 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 1.5015 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 4.0773 0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 2.3853 2.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 -0.8841 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 1.3464 -0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0304 0.0947 -0.8304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -0.5195 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 -1.2698 -0.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 2.9429 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 1.8565 -0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -0.4910 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 2.7476 0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4808 1.8097 1.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8083 2.2198 -0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0507 1.5505 -0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8262 0.2659 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.7139 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 -3.2100 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -0.0055 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -1.8005 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 0.5441 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -4.1803 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -3.6897 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -3.5875 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 0.6449 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 2.9146 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9883 -0.6811 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5536 -1.6938 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 0.1461 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9360 -1.8796 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 -0.0396 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7517 -1.0523 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 2.7798 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 0.8817 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 3.0251 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 2.3862 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 4.6300 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 2.6227 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -0.5659 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 -5.2290 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2513 -4.0687 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 -3.9553 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -3.5366 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -4.7530 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -3.1203 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -4.6537 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -3.3422 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 -3.0151 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 3.8684 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -1.3148 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 0.9221 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3633 -2.6731 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8082 0.6075 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 21 2 0 0 0 0 9 23 1 0 0 0 0 10 22 2 0 0 0 0 11 19 2 0 0 0 0 11 28 1 0 0 0 0 12 27 1 0 0 0 0 12 28 2 0 0 0 0 13 27 1 0 0 0 0 13 29 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 41 1 0 0 0 0 23 27 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > DB12760 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZQYJPMPXQLNTPQ-QCUYGVNKSA-N/SDF?record_type=3d > CC(C)(C)C1=NN=C(O1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NC3=CC=C(Cl)C=C3F)N=CN=C12 > InChI=1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1 > ZQYJPMPXQLNTPQ-QCUYGVNKSA-N > C21H21ClFN7O4 > 489.89 > 489.132758 > 9 > 55 > 47.758669010752 > 1 > 3 > 0 > 0 > (2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-{6-[(4-chloro-2-fluorophenyl)amino]-9H-purin-9-yl}oxolane-3,4-diol > 2.82 > 2.468606151666667 > -3.38 > 0 > 5 > 0 > 12.592405793288968 > 12.006570799609564 > 1.0155312528437084 > 144.24 > 118.7937 > 5 > 1 > 2.07e-01 g/l > (2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-{6-[(4-chloro-2-fluorophenyl)amino]purin-9-yl}oxolane-3,4-diol > 0 $$$$