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-1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 -1.0639 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 0.4125 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -1.5897 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -3.5617 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 1.0752 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 1.8715 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 2.0793 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -3.2982 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.3620 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2903 3.3423 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -3.5373 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2175 2.6180 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5452 3.6100 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -3.2500 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -3.4747 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6007 -3.1573 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 -3.3493 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1059 -3.0653 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3947 1.4087 -0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0654 -1.6354 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 2.9154 -0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9282 3.2663 -0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4998 2.3398 -1.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2174 0.6053 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 1.4636 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 2.2152 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 1.3523 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 0.8080 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 0.5923 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -2.2762 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 0.3458 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -4.3722 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -1.2095 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -1.8462 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -4.0529 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 -0.9015 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8587 -3.1148 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6732 -2.8678 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1974 -1.2422 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -0.4377 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3914 -0.1112 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 0.3776 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -1.5067 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5246 -2.1105 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -0.5728 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -2.8998 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -4.5896 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 2.2755 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 2.4454 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 -4.5039 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -3.9456 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -2.2653 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2014 0.6120 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 4.1175 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -2.9022 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 -4.5770 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2029 2.8109 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 -2.2199 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -3.9019 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -2.8376 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -4.5151 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5065 5.3975 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -2.1245 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -3.8064 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -4.3823 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 -2.7009 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -3.7253 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -3.2445 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 1.0693 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8315 3.2286 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 3.0558 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7303 2.7676 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2772 0.8510 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0490 0.8128 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 3.2630 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 4.7432 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 2.6458 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 0.2708 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 0.2779 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 0.9425 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 70 1 0 0 0 0 2 33 1 0 0 0 0 2 82 1 0 0 0 0 3 39 1 0 0 0 0 3 43 1 0 0 0 0 4 40 1 0 0 0 0 4 44 1 0 0 0 0 5 41 1 0 0 0 0 5 95 1 0 0 0 0 6 42 1 0 0 0 0 6 96 1 0 0 0 0 7 40 2 0 0 0 0 8 43 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 46 2 0 0 0 0 9 47 1 0 0 0 0 10 45 1 0 0 0 0 10 49 2 0 0 0 0 11 48 2 0 0 0 0 11 49 1 0 0 0 0 12 48 1 0 0 0 0 12 99 1 0 0 0 0 12100 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 24 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 28 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 32 2 0 0 0 0 29 73 1 0 0 0 0 30 33 2 0 0 0 0 30 74 1 0 0 0 0 31 34 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 34 35 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 37 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 38 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 40 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 41 1 0 0 0 0 39 44 1 0 0 0 0 39 89 1 0 0 0 0 41 42 1 0 0 0 0 41 90 1 0 0 0 0 42 43 1 0 0 0 0 42 91 1 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 45 47 2 0 0 0 0 46 97 1 0 0 0 0 47 48 1 0 0 0 0 49 98 1 0 0 0 0 M END > DB02323 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CKSDYJASHNGOOS-KTXOUVACSA-N/SDF?record_type=3d > [H][C@]1(CCCCCCCCC(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O > InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1 > CKSDYJASHNGOOS-KTXOUVACSA-N > C37H51N5O7 > 677.8301 > 677.378849011 > 10 > 100 > 0.007754366611489182 > 76.8764042479822 > 0 > 5 > 0 > 0 > [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,2S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]nonanoate > 4.29 > 4.920288962666666 > -5.08 > 1 > 0 > 7 > 0 > 12.459861086081261 > 10.323850237119037 > 3.938779381889931 > 186.07 > 182.55310000000003 > 13 > 0 > 5.59e-03 g/l > tetrahydrofolic acid > 0 $$$$