5289437 -OEChem-10051719413D 76 80 0 1 0 0 0 0 0999 V2000 -2.8305 1.9131 3.2685 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 1.8785 -1.1325 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 2.7682 -1.1206 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.7176 2.7139 -0.8654 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3339 1.2939 0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -1.0089 -1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 1.1877 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 2.9436 1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 3.0310 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -3.3681 -2.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 -4.1322 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6742 1.2726 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 2.7795 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 1.2727 -2.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1938 1.1211 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 3.3763 -1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 4.1472 -1.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 1.5405 -1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 3.8207 -1.8778 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6401 2.5837 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.6535 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -1.8455 0.9844 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0448 -2.0192 -1.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 -2.1592 0.6466 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -4.3678 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -4.8990 -1.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 1.5027 4.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 1.5268 -0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0739 2.8488 0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5285 0.5651 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5840 2.7076 0.7933 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6873 -2.4324 -1.1442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8915 -2.7487 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1465 -1.0610 -1.5354 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5322 -2.1723 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7037 3.2140 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 0.0858 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -1.8509 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -0.8047 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 -2.6837 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -0.6407 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -2.7665 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -0.3088 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 -3.9865 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -2.4897 2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -1.2462 3.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 -3.4441 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 0.9946 3.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 1.5475 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 3.7229 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 0.2512 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 3.1947 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -2.4764 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3243 -2.2350 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 -0.9359 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 -2.8645 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 2.6638 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 4.2797 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6423 0.2259 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 -0.0991 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5142 3.7772 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -0.0032 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 -3.1113 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -4.4544 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 0.0394 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -3.7163 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -3.2311 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -1.0522 4.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 1.6061 -3.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 1.4292 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1656 -3.7837 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 4.1777 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -4.6171 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -5.8403 -1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 2.4050 4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 1.0380 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 61 1 0 0 0 0 9 36 1 0 0 0 0 10 32 1 0 0 0 0 10 63 1 0 0 0 0 11 33 1 0 0 0 0 11 64 1 0 0 0 0 12 37 1 0 0 0 0 14 69 1 0 0 0 0 15 70 1 0 0 0 0 17 72 1 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 35 1 0 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 48 1 0 0 0 0 27 75 1 0 0 0 0 27 76 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 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 71 1 0 0 0 0 M CHG 2 19 -1 22 1 M END > DB01763 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OJNFDOAQUXJWED-NNYOXOHSSA-N/SDF?record_type=3d > [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O > InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > OJNFDOAQUXJWED-NNYOXOHSSA-N > C21H28N7O16P3S > 759.471 > 759.052608109 > 17 > 76 > -3.222993511840465 > 64.7985229489544 > 0 > 9 > 0 > 0 > {1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboximidoyl}sulfanide > -0.95 > -13.597938521142664 > -2.04 > 1 > -3 > 5 > -3 > 0.9016123686959002 > 0.6549999302483339 > 6.128808856432915 > 345.55000000000007 > 170.67559999999997 > 13 > 0 > 7.49e+00 g/l > biotin > 0 $$$$