4634231 -OEChem-10051720073D 28 30 0 0 0 0 0 0 0999 V2000 0.6545 -2.4219 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 2.4530 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 3.5992 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8967 1.4638 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 -1.9882 1.0986 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3941 -1.9891 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -1.4588 0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0287 -0.0794 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 1.1899 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -1.1411 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -1.2913 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 1.3400 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -0.2080 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 2.3306 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 0.2568 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -2.2816 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 0.9313 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.1978 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -0.8823 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -2.1489 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -3.2815 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 0.8509 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 3.0786 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 -0.7906 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1154 -3.0342 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 3.5872 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 2.1900 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > DB03035 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RIYCICFDXLNQPV-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O > InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H > RIYCICFDXLNQPV-UHFFFAOYSA-N > C14H7NO6 > 285.2085 > 285.027336961 > 6 > 28 > -1.1675567953733959 > 25.660820025952802 > 1 > 2 > 0 > 1 > 4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione > 2.02 > 3.5515596206666666 > -3.18 > 0 > -1 > 3 > -1 > 7.477861248713341 > 5.991997934519236 > -6.397540221717922 > 117.74000000000001 > 71.4333 > 1 > 1 > 1.90e-01 g/l > biotin > 0 $$$$