68704 -OEChem-01142023533D 35 35 0 1 0 0 0 0 0999 V2000 -2.7896 -0.8212 -1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 -2.2107 0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -1.0394 0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -0.7463 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 0.6779 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.7268 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 0.8675 0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7534 0.8183 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -1.4724 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -1.5545 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 0.6491 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 0.8494 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 0.6953 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 0.8955 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 2.0846 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -0.4200 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -0.6648 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 1.1641 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 1.2882 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 0.9898 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -1.7178 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 -0.8749 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -2.4187 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -2.5051 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -1.8006 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 -1.0201 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.5625 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 0.9164 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 0.6448 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 0.9926 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 3.0180 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 2.0350 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 2.1321 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -0.6914 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 -2.1178 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 35 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > DB08955 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYPIURIATSUHDW-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO > InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15) > BYPIURIATSUHDW-UHFFFAOYSA-N > C13H19NO2 > 221.2955 > 221.141578857 > 2 > 35 > -0.01462808982766794 > 25.07614243630121 > 1 > 2 > 0 > 1 > N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide > 2.77 > 3.033433858333334 > -3.48 > 0 > 0 > 1 > 0 > 17.081954773854 > 8.82841256168873 > -5.497385156236892 > 49.33 > 64.31869999999999 > 4 > 1 > 7.30e-02 g/l > iotroxic acid > 0 $$$$