Mrv0541 02231216412D 12 12 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 1 0 0 0 M END > DB03092 > drugbank > OCC1=C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O > 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 > InChIKey=PJPGMULJEYSZBS-VWDOSNQTSA-N > 5 > 16.549840247664108 > 1 > 5 > 176.068473494 > 0 > C7H12O5 > 0 > (1S,2R,3R,4S)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol > -2.32 > -3.031533979666666 > 0.37 > 176.1672 > 0 > 1 > 0 > 13.561065445610485 > 12.65288388269181 > -2.767890937043422 > 101.15 > 40.2253 > 1 > 1 > 4.12e+02 g/l > (1S,2R,3R,4S)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol > 0 > DB03092 > experimental > 5-Hydroxymethyl-Chonduritol $$$$