31236 -OEChem-10061700133D 20 20 0 0 0 0 0 0 0999 V2000 1.0591 -0.3353 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 -0.4617 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 0.7397 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.1801 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 0.1833 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 1.0939 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -1.2950 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 1.2530 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -1.1359 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.1381 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 1.2664 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.4353 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 0.9738 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -0.5669 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.9847 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -2.2899 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 2.2441 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -2.0040 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 0.2619 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 0.2078 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > DB11304 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QCDWFXQBSFUVSP-UHFFFAOYSA-N/SDF?record_type=3d > OCCOC1=CC=CC=C1 > InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2 > QCDWFXQBSFUVSP-UHFFFAOYSA-N > C8H10O2 > 138.166 > 138.068079562 > 2 > 20 > 14.913745490860894 > 1 > 1 > 0 > 0 > 2-phenoxyethan-1-ol > 1.22 > 1.1254725383333333 > -0.76 > 0 > 1 > 0 > 15.102173105114254 > -2.754109483823025 > 29.46 > 38.8135 > 3 > 1 > 2.41e+01 g/l > phenoxyethanol > 1 $$$$