439455 -OEChem-04232015593D 39 39 0 1 0 0 0 0 0999 V2000 0.1723 -3.0373 0.3705 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 1.2061 0.2425 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 1.0752 0.5595 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -1.8460 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 0.4857 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 0.2898 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.5256 -2.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.0719 1.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 2.7267 -0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -3.9342 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -3.9447 0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 1.7406 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -0.0492 0.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4497 -0.0454 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1033 2.0330 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -2.5919 1.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 2.2396 1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 1.7832 1.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -0.9028 -1.1116 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2813 -0.2355 -0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2444 1.0424 -0.9971 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3900 0.1396 -1.8988 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4795 0.7130 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4004 1.7097 0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0472 -1.4500 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -0.9638 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 1.8045 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 0.7658 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 1.2580 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 2.2729 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 0.1566 -3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -0.5492 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 3.1274 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -4.6973 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 -4.6990 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 2.2699 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.1229 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 0.1856 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 2.6952 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END > DB01729 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MMWCIQZXVOZEGG-MLQGYMEPSA-N/SDF?record_type=3d > O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O > InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 > MMWCIQZXVOZEGG-MLQGYMEPSA-N > C6H15O15P3 > 420.0956 > 419.962379346 > 12 > 39 > -5.850273209473648 > 29.73090563322279 > 0 > 9 > 0 > 0 > {[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > -0.86 > -4.152707746 > -1.45 > 0 > -6 > 1 > -6 > 1.0368235573274418 > 0.5363206524866494 > -3.668899673475526 > 260.96999999999997 > 68.3937 > 6 > 0 > 1.48e+01 g/l > (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one > 0 $$$$