6054 -OEChem-10051719503D 19 19 0 0 0 0 0 0 0999 V2000 2.5403 0.9305 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 -0.5680 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -0.2714 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.4006 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.0257 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 -1.2908 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 1.3035 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9317 -1.0130 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 0.2841 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -1.5876 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.0978 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -1.0805 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -0.6024 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 1.8297 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -2.3050 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 2.3133 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -1.8064 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 0.5003 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 1.5262 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 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 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > DB02192 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WRMNZCZEMHIOCP-UHFFFAOYSA-N/SDF?record_type=3d > OCCC1=CC=CC=C1 > InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 > WRMNZCZEMHIOCP-UHFFFAOYSA-N > C8H10O > 122.1644 > 122.073164942 > 1 > 19 > -9.259996081552597e-10 > 13.867704086240545 > 1 > 1 > 0 > 0 > 2-phenylethan-1-ol > 1.51 > 1.4945572536666667 > -1.03 > 0 > 0 > 1 > 0 > 15.88195457126324 > -2.4130330705294574 > 20.23 > 37.6289 > 2 > 1 > 1.13e+01 g/l > biotin > 1 $$$$