5288564 -OEChem-10051720083D 24 24 0 1 0 0 0 0 0999 V2000 -1.0997 1.8407 1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 0.1093 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 1.2823 -1.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0129 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 -0.5929 -0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.4615 0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6761 0.3495 -0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7415 1.0378 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4593 -0.9507 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9928 -0.4133 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.2973 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -0.8139 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 2.3412 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 0.6614 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 1.6682 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -0.8561 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -2.3200 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -1.8710 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.2171 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 2.5856 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -0.6109 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 0.7568 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -1.7743 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.8440 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > DB03092 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PJPGMULJEYSZBS-VZFHVOOUSA-N/SDF?record_type=3d > [H][C@]1(O)C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 > PJPGMULJEYSZBS-VZFHVOOUSA-N > C7H12O5 > 176.1672 > 176.068473494 > 5 > 24 > -2.7199927582870654e-06 > 16.562989445693294 > 1 > 5 > 0 > 0 > (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol > -2.32 > -3.031533979666666 > 0.37 > 0 > 0 > 1 > 0 > 13.561065445610485 > 12.65288388269181 > -2.767890937043422 > 101.15 > 40.2253 > 1 > 1 > 4.12e+02 g/l > biotin > 0 $$$$