2762 -OEChem-10051719243D 29 31 0 0 0 0 0 0 0999 V2000 -4.0338 0.7196 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -1.6565 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -2.4482 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -0.6797 -1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -1.0159 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 1.4692 0.2774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 0.9738 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 0.6741 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -0.7216 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 0.3513 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 1.2062 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -1.0028 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -1.5788 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 2.9100 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -1.2632 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -0.2962 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -0.5586 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 3.6289 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -0.7117 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 2.2665 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -2.6495 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 3.2073 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 3.2623 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 -0.5250 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 -0.7372 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 3.3949 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 3.3446 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 4.7124 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -0.9452 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 13 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 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > DB00827 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDUWPHTZYNWKRN-UHFFFAOYSA-N/SDF?record_type=3d > CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 > InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) > VDUWPHTZYNWKRN-UHFFFAOYSA-N > C12H10N2O5 > 262.2182 > 262.05897144 > 7 > 29 > -0.9915501917647002 > 24.721923844733595 > 1 > 1 > 0 > 1 > 1-ethyl-4-oxo-1H,4H,7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid > 1.25 > 1.716116835333333 > -2.44 > 0 > -1 > 3 > -1 > 4.930532150311056 > -4.707034096741438 > 88.43 > 73.6022 > 2 > 1 > 9.61e-01 g/l > tetrahydrofolic acid > 0 $$$$