780 -OEChem-02102012443D 20 20 0 0 0 0 0 0 0999 V2000 -0.4895 2.3984 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -1.9066 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -0.7273 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.5558 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 0.0588 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.1537 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 1.3264 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -1.0279 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -0.8468 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 1.5074 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 0.4208 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -0.4938 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.7369 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.9753 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -2.0170 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 2.4894 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 0.5681 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 3.1898 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 -2.7042 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.9468 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > DB08327 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IGMNYECMUMZDDF-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=CC(O)=CC=C1O > InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) > IGMNYECMUMZDDF-UHFFFAOYSA-N > C8H8O4 > 168.1467 > 168.042258744 > 4 > 20 > -1.0023986916816066 > 15.568374170369944 > 1 > 3 > 0 > 1 > 2-(2,5-dihydroxyphenyl)acetic acid > 0.81 > 1.0038634619999998 > -1.32 > 0 > -1 > 1 > -1 > 9.566007893833087 > 3.57380421430248 > -5.8957883775917175 > 77.75999999999999 > 41.3274 > 2 > 1 > 8.10e+00 g/l > 9-hydroxyminocycline > 0 $$$$