11987861 -OEChem-10051720543D 39 40 0 0 0 0 0 0 0999 V2000 -2.2551 -0.5815 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 0.6847 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 2.5213 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0687 -1.9260 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6599 0.5465 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 -1.6938 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 0.8821 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4598 0.3070 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 0.0195 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 0.0813 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 0.5308 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8530 -0.4442 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4310 -0.1705 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -0.8097 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 1.5276 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -1.1626 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.1746 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 -1.4221 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.3985 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.2970 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5044 1.3276 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2014 -1.0573 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 0.9031 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.8014 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -0.5385 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 -1.6018 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 2.5784 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -2.2162 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 1.9790 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 1.5687 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -2.4756 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 1.0365 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 1.0423 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -0.9456 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.9292 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4353 0.5914 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 1.9841 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -1.8820 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6062 0.2874 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 25 1 0 0 0 0 5 39 1 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 36 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > DB06990 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHDKIDMFBWLHAX-GONBZBRSSA-N/SDF?record_type=3d > OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1 > InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+ > XHDKIDMFBWLHAX-GONBZBRSSA-N > C15H14N4O6 > 346.2949 > 346.0913342 > 8 > 39 > -1.0170854580677278 > 34.379756499201314 > 1 > 3 > 0 > 1 > 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid > 0.84 > 0.18058378396965982 > -3.52 > 0 > -1 > 2 > -1 > 8.735925858731221 > 3.9759926456159236 > 2.931807515052407 > 138.68 > 86.8864 > 8 > 1 > 1.05e-01 g/l > biotin > 0 $$$$