1941 -OEChem-10051719593D 37 40 0 0 0 0 0 0 0999 V2000 0.6879 3.3982 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 3.2679 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -1.6091 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 0.6754 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 -1.9124 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -2.1258 -1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.3521 -1.0201 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1973 -3.3021 1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -2.7834 0.0727 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2895 0.9516 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -0.2820 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 0.9264 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 2.0983 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -0.3283 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.4893 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.3172 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 2.0408 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.5126 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 0.8485 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 2.0732 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -0.4021 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 4.1240 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 0.7486 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 1.9875 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -1.5209 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 -2.2032 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 -2.4781 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 0.8320 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 3.0755 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 4.7828 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 4.7414 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 2.9028 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 1.5759 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -3.2023 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -2.2997 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -1.6133 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.7201 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 25 1 0 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 24 32 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > DB02636 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCLGCTLOEZZSLA-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O > InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21) > UCLGCTLOEZZSLA-UHFFFAOYSA-N > C17H11NO8 > 357.2711 > 357.048466333 > 8 > 37 > -1.0017613472884717 > 33.462766336781094 > 1 > 2 > 0 > 1 > 9-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid > 2.53 > 2.711763307000001 > -3.68 > 0 > -1 > 4 > -1 > 9.719613349244343 > 3.1529027250244175 > -4.538720836977815 > 128.36 > 86.74609999999998 > 3 > 1 > 7.47e-02 g/l > biotin > 0 $$$$