53001 -OEChem-02192012253D 29 30 0 0 0 0 0 0 0999 V2000 0.8722 -1.1528 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 1.6891 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -0.0337 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -0.2211 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 1.6494 1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.6282 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -1.8734 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -0.7403 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 0.7039 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 0.3748 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -1.4791 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 0.4202 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.1033 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.0573 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.8421 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.8611 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 0.5421 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -1.9183 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -2.2029 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 -2.9433 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -1.5551 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 0.4825 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -0.1512 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -2.4032 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 0.9993 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -1.6503 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 1.7513 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 2.8359 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 1.9769 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > DB03052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQGZSYKGWHUSDH-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1 > InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) > XQGZSYKGWHUSDH-UHFFFAOYSA-N > C12H12N2O3 > 232.2353 > 232.08479226 > 4 > 29 > -0.7618298585276879 > 23.30571162982973 > 1 > 1 > 0 > 1 > 4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid > 1.44 > 0.614602677301213 > -2.26 > 0 > -1 > 2 > -1 > 4.357047483085419 > 6.492790267399932 > 64.35 > 61.71790000000001 > 5 > 1 > 1.28e+00 g/l > nitrilotriacetic acid > 0 $$$$