449159 -OEChem-10051719393D 35 37 0 0 0 0 0 0 0999 V2000 0.0381 2.1487 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 2.1077 0.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 1.9705 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -4.0716 1.9055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -4.5308 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 -0.3313 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -1.8501 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 0.3035 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 0.2667 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 1.5030 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.4685 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -2.2234 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4937 -0.2892 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -0.3625 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 2.1122 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 2.0440 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 0.3149 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6675 0.2079 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5471 1.5169 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 1.4123 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -3.7180 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -0.1209 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -2.3073 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -2.3339 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 -1.8515 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -1.8261 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -1.2034 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -1.2791 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 3.0475 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 2.9812 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -0.1521 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -0.2922 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4172 2.9304 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 1.3993 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -5.0457 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 33 1 0 0 0 0 3 20 1 0 0 0 0 3 34 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 M END > DB01644 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PFQGLFBMMPZYEU-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CCC1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2 > InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20) > PFQGLFBMMPZYEU-UHFFFAOYSA-N > C16H14O5 > 286.2794 > 286.084123558 > 4 > 35 > -1.025368894213324 > 28.860578468174253 > 1 > 3 > 0 > 1 > 3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid > 2.58 > 2.8408652279999997 > -3.69 > 0 > -1 > 3 > -1 > 8.75853765462675 > 3.603273721550996 > -3.719105429447693 > 86.99 > 75.3558 > 3 > 1 > 5.89e-02 g/l > biotin > 0 $$$$