159296 -OEChem-02112022333D 42 44 0 1 0 0 0 0 0999 V2000 1.6426 3.7377 0.6209 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -2.8835 -0.0468 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -0.7859 -0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 2.3403 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 2.2585 -1.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -1.8675 -0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 4.6798 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 3.3824 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 4.3180 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -3.3147 1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -1.8965 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 -4.0200 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -0.4750 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -1.5113 1.5184 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 0.1434 -1.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 -0.6012 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -1.7841 1.7311 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 1.2375 0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0654 1.4802 -0.6763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8019 0.0311 -0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5059 0.0684 -1.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8116 -0.7670 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -0.4178 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -1.1423 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -1.0649 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -1.1467 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 0.0009 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 0.9725 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 2.0030 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 0.3209 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 0.0195 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -1.1497 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 -0.1402 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 2.3457 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 -1.3279 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 0.4264 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 5.6157 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 4.0504 2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 -2.1909 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -1.8296 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -3.9918 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -2.2863 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 22 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 26 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 27 36 1 0 0 0 0 M END > DB01812 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHTCPDAXWFLDIH-KQYNXXCUSA-N/SDF?record_type=3d > NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O > InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 > WHTCPDAXWFLDIH-KQYNXXCUSA-N > C10H15N5O10P2 > 427.2011 > 427.029414749 > 12 > 42 > 0.7879701325190082 > 34.284901391907525 > 0 > 6 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid > -1.63 > -5.234281901496425 > -2.11 > 1 > -4 > 3 > -4 > 0.7101227425799839 > 0.400512508344894 > 4.859416535111156 > 232.59999999999994 > 84.94139999999997 > 6 > 0 > 3.33e+00 g/l > adenosine 3',5'-diphosphate > 0 $$$$