11256664 -OEChem-02282018053D 42 44 0 0 0 0 0 0 0999 V2000 -4.0759 1.1047 0.7647 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 2.7671 -0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 1.5027 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -1.5653 1.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -1.4859 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -0.7777 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -0.6907 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 0.2309 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 1.4842 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -0.8516 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 1.5820 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 0.1118 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 0.4376 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 2.5966 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 1.2270 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 2.4666 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -2.2186 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 0.4759 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 0.0265 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -0.8171 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -0.2932 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -0.7026 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -1.3787 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 -1.7882 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 -2.1262 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -1.3178 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -0.8446 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 3.5784 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 3.3380 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -2.5766 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -2.9375 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -2.2196 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -1.5035 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 2.6439 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 0.1580 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -1.5338 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 0.2871 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -0.4407 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -1.6388 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9846 -2.3701 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -2.9707 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 -1.8901 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 42 1 0 0 0 0 5 26 2 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > DB04847 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOZBGTLTNGAVFU-UHFFFAOYSA-N/SDF?record_type=3d > CC1=NC(C(=O)NCC(O)=O)=C(O)C2=C1C=C(OC1=CC=CC=C1)C=C2 > InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) > YOZBGTLTNGAVFU-UHFFFAOYSA-N > C19H16N2O5 > 352.346 > 352.105921623 > 5 > 42 > -1.077675522823514 > 35.70105495727291 > 1 > 3 > 0 > 1 > 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)formamido]acetic acid > 3.13 > 1.846659466483385 > -4.49 > 0 > -1 > 3 > -1 > 8.058580192081088 > 2.748093833483637 > 3.838895061945599 > 108.75 > 92.85220000000001 > 5 > 1 > 1.15e-02 g/l > L-saccharopine > 0 $$$$