444215 -OEChem-11231911253D 71 75 0 1 0 0 0 0 0999 V2000 -3.5825 -1.8283 -1.1798 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.7067 -0.3943 0.2656 P 0 0 1 0 0 0 0 0 0 0 0 0 0.3051 -3.2997 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 3.1670 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -5.2814 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -3.1782 2.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 4.2675 -1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 3.1066 -2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 -3.0762 -0.6447 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 1.0551 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -1.4489 0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 -2.5074 -2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0448 -0.4617 1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.6813 -1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8806 -0.6629 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 3.7904 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.7350 -0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 0.3090 -1.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -2.1545 -0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 0.8100 2.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -0.2595 -1.3773 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 1.7241 -2.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 2.1141 1.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -3.9955 1.5171 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2634 -2.9214 1.3752 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6065 -3.8245 0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5550 -2.9792 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0381 2.9286 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5610 2.5914 -0.9478 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4539 2.8260 0.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1329 3.2302 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7628 -2.8465 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 1.4246 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 2.5527 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -1.4087 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.6723 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.1379 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 3.0051 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.4613 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 2.3612 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 0.4374 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 1.2781 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -1.4939 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 2.8089 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -3.9154 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8541 -1.9452 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -4.7856 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -3.7704 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5886 2.2755 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 1.5050 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 3.5458 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 4.2952 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -1.8083 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 -3.0105 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 1.4083 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 0.6978 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 -5.9454 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -3.2392 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -0.6602 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 4.4425 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 2.7358 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 3.8576 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 1.0503 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.7034 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -2.0226 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 -3.2427 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 -1.2050 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 2.2484 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 2.1221 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 2.4093 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7243 1.3104 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 66 1 0 0 0 0 13 67 1 0 0 0 0 16 44 2 0 0 0 0 17 27 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 36 2 0 0 0 0 18 37 1 0 0 0 0 19 35 2 0 0 0 0 19 43 1 0 0 0 0 20 39 2 0 0 0 0 20 42 1 0 0 0 0 21 41 1 0 0 0 0 21 43 2 0 0 0 0 22 41 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 44 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 34 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 36 59 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 42 2 0 0 0 0 40 44 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 M END > DB03020 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UINNILASBHZOTM-KMXXXSRASA-N/SDF?record_type=3d > NC(=O)C1=C[NH+]=CC(=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 > UINNILASBHZOTM-KMXXXSRASA-N > C21H27N7O14P2 > 663.4251 > 663.109121631 > 15 > 71 > 55.73497851993168 > 0 > 8 > 0 > 0 > 3-[(2S,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-5-carbamoylpyridin-1-ium > -1.38 > -7.592470715956131 > -2.52 > 1 > 5 > -2 > 3.215666872975225 > 0.8731583563113646 > 4.938929374465385 > 331.3499999999999 > 141.43469999999994 > 11 > 0 > 2.16e+00 g/l > N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide > 0 $$$$