19826721 -OEChem-10051720553D 33 34 0 0 0 0 0 0 0999 V2000 2.7711 -2.5413 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 -2.4315 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.0591 0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 0.7769 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 1.4131 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 -0.0452 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 0.4023 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -1.0508 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -0.3799 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 0.4395 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 -0.4156 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 1.8176 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 0.1075 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 2.3407 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 1.4858 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -1.8600 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 1.5614 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 1.9230 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 2.1850 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 0.6371 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -0.5771 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 -0.2943 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.9264 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -1.5376 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -1.8447 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 0.2988 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3777 -1.1375 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 -1.0562 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 2.5368 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.5299 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 3.4138 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 1.8938 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -3.5122 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 33 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > DB07038 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSXMFCCPQQJLCR-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC=CC=C1NC1CCCCC1 > InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16) > JSXMFCCPQQJLCR-UHFFFAOYSA-N > C13H17NO2 > 219.2796 > 219.125928793 > 3 > 33 > -0.9853565790767927 > 24.138678359428926 > 1 > 2 > 0 > 1 > 2-(cyclohexylamino)benzoic acid > 2.15 > 3.5528773830000002 > -3.02 > 0 > -1 > 2 > -1 > 17.50426898998805 > 2.1740677520720855 > 5.021334090219825 > 49.33 > 64.52220000000001 > 3 > 1 > 2.11e-01 g/l > biotin > 0 $$$$