447152 -OEChem-11151918493D 63 66 0 1 0 0 0 0 0999 V2000 -2.5073 2.8863 0.2302 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.3884 1.3138 -2.0954 P 0 0 1 0 0 0 0 0 0 0 0 0 1.6005 1.9708 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4077 2.5771 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 4.3118 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -0.7610 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.9314 0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -0.1268 -1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 -4.2054 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -3.2893 -1.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -2.6034 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 2.0111 -1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 -0.8793 3.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 4.3828 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 0.9790 -3.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -0.4672 2.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 2.3870 1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 2.1422 -2.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -4.1717 -1.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.1519 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -0.7666 0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 -1.6958 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -3.0671 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -1.8362 0.3644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 2.5270 -0.5835 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5515 3.8159 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7968 1.5302 0.5385 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3404 3.3458 0.8435 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0462 3.3933 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.8118 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0591 -2.4549 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4286 -2.4605 1.2399 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5954 -1.0036 -1.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9198 -1.0203 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5687 -0.8155 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.4316 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -1.9343 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.7549 2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -3.1555 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -1.9445 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 2.2890 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 4.6026 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 1.5260 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 3.9011 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 4.4216 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 2.7515 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -2.2804 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -2.6394 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -3.1680 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8307 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 -0.2872 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6566 1.6961 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 5.1097 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 0.1128 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 0.0644 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -4.4026 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -3.0657 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1599 -1.9656 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -0.7102 4.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 4.7336 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 1.6976 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5488 -2.6236 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3135 -0.9686 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 18 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 52 1 0 0 0 0 5 26 1 0 0 0 0 5 53 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 29 1 0 0 0 0 8 33 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 10 31 1 0 0 0 0 10 57 1 0 0 0 0 11 32 1 0 0 0 0 11 58 1 0 0 0 0 13 38 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 61 1 0 0 0 0 16 38 2 0 0 0 0 19 39 2 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 35 1 0 0 0 0 21 40 1 0 0 0 0 21 55 1 0 0 0 0 22 36 2 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 2 0 0 0 0 24 40 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 33 1 0 0 0 0 31 48 1 0 0 0 0 32 34 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 38 1 0 0 0 0 34 51 1 0 0 0 0 35 37 2 0 0 0 0 36 54 1 0 0 0 0 37 39 1 0 0 0 0 M END > DB04023 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNBSDUDYNPJVCN-ZXTXFPBHSA-N/SDF?record_type=3d > NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 > InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 > DNBSDUDYNPJVCN-ZXTXFPBHSA-N > C16H23N5O17P2 > 619.3246 > 619.056417359 > 17 > 63 > 49.01305815291031 > 0 > 10 > 0 > 0 > (2S,3S,4S,5S,6R)-6-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.56 > -4.967309594999999 > -1.91 > 1 > 4 > -3 > 2.9123368793425857 > 1.7164005662109842 > -3.7320127240313705 > 344.4999999999999 > 118.37869999999998 > 9 > 0 > 7.60e+00 g/l > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 $$$$