165381 -OEChem-10051719403D 76 81 0 1 0 0 0 0 0999 V2000 -2.4002 1.2867 -2.4463 P 0 0 1 0 0 0 0 0 0 0 0 0 -6.3669 -0.3250 -0.0247 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.4819 1.8906 -0.4404 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 1.3065 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -3.1932 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 4.2241 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -0.8072 2.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 3.3959 2.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -2.3395 3.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 1.2492 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -1.1706 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 2.1647 -1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 0.6554 -0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 2.2887 -3.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 -1.4134 -1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -0.0542 -2.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 0.3488 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 3.1491 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 1.6850 0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 1.5358 0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -2.4285 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4263 1.2050 -1.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -2.1232 -2.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 0.4889 1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -2.6981 0.9978 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 -0.4056 0.8499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -2.5234 -0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1025 -0.2293 -1.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -2.1329 -2.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 3.4685 0.8854 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4778 -1.2496 1.6721 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2888 3.5146 1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8068 -1.6132 2.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0482 1.9789 0.9845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0762 -2.5695 1.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2529 2.2470 0.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4115 -2.5574 1.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7423 2.4758 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -1.8349 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 0.8718 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -2.4931 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 1.7122 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -2.2057 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 0.6766 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -2.3009 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2627 0.0106 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -2.3208 -1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 -0.1444 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -2.6969 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 3.8459 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -0.4723 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 4.4383 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4142 -0.7402 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 1.6802 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -3.2450 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 1.7848 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -3.3399 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 3.2364 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 2.8147 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.1163 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -2.5592 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 5.1413 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -0.6437 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 3.3809 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -2.5903 3.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 2.2066 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -2.1164 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -0.4929 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.8590 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 2.4079 -4.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -2.0815 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 -0.7156 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 0.0790 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -1.9783 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -2.1460 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 3.2641 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 16 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 19 2 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 5 35 1 0 0 0 0 5 37 1 0 0 0 0 6 30 1 0 0 0 0 6 62 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 32 1 0 0 0 0 8 64 1 0 0 0 0 9 33 1 0 0 0 0 9 65 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 14 70 1 0 0 0 0 15 71 1 0 0 0 0 18 76 1 0 0 0 0 20 34 1 0 0 0 0 20 40 1 0 0 0 0 20 42 1 0 0 0 0 21 35 1 0 0 0 0 21 41 1 0 0 0 0 21 43 1 0 0 0 0 22 42 2 0 0 0 0 22 44 1 0 0 0 0 23 43 2 0 0 0 0 23 45 1 0 0 0 0 24 40 2 0 0 0 0 24 48 1 0 0 0 0 25 41 2 0 0 0 0 25 49 1 0 0 0 0 26 46 1 0 0 0 0 26 48 2 0 0 0 0 27 47 1 0 0 0 0 27 49 2 0 0 0 0 28 46 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 47 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 31 51 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 0 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 38 1 0 0 0 0 36 56 1 0 0 0 0 37 39 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 46 2 0 0 0 0 45 47 2 0 0 0 0 48 68 1 0 0 0 0 49 69 1 0 0 0 0 M END > DB01690 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCICUPZZLIQAPA-XPWFQUROSA-N/SDF?record_type=3d > [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 > QCICUPZZLIQAPA-XPWFQUROSA-N > C20H27N10O16P3 > 756.4071 > 756.081934402 > 20 > 76 > -2.9792533873275895 > 62.975043380128 > 0 > 9 > 0 > 0 > bis[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid > -1.26 > -10.026853177378669 > -2.24 > 1 > -3 > 6 > -3 > 1.6533906933321054 > 0.8885778264485291 > 5.227963295509527 > 387.4400000000001 > 155.23089999999996 > 12 > 0 > 4.39e+00 g/l > tetrahydrofolic acid > 0 $$$$