9838389 -OEChem-05201910303D 31 32 0 0 0 0 0 0 0999 V2000 -1.1819 1.4226 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 -3.0957 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 -1.1103 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7964 -0.0098 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0979 1.3026 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 1.6055 -0.0117 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8785 -0.8863 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.1151 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 0.2284 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -0.3881 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 0.8934 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -1.4539 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 0.5634 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -1.7840 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -0.7753 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -0.1403 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -0.1864 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 0.3205 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2478 0.2745 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 0.5279 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -1.4991 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -1.5305 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 1.9330 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -2.2679 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 -0.2963 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -0.3784 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 0.5186 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 0.4368 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9436 0.8872 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 -3.1401 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -0.4035 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > DB14849 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRFOLGFFTUGAEB-UHFFFAOYSA-N/SDF?record_type=3d > OC1=C(O)C(=CC(=C1)C(=O)CC1=CC=CC=C1)[N+]([O-])=O > InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2 > MRFOLGFFTUGAEB-UHFFFAOYSA-N > C14H11NO5 > 273.244 > 273.063722458 > 5 > 31 > 26.51799160634005 > 1 > 2 > 0 > 1 > 1-(3,4-dihydroxy-5-nitrophenyl)-2-phenylethan-1-one > 2.59 > 2.698086700333333 > -3.56 > 0 > 2 > -1 > 10.337485622057965 > 5.500862881396674 > -6.465056503372788 > 100.66999999999999 > 71.465 > 4 > 1 > 7.50e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$