802 -OEChem-09071813123D 22 23 0 0 0 0 0 0 0999 V2000 -4.0377 0.8285 0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 0.3540 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -2.0456 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 0.1113 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.6146 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -0.8099 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -1.9377 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9364 -0.0592 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 1.4678 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -0.4408 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 1.8515 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 0.9102 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 0.3846 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 0.8058 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.8153 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -2.8126 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -2.9072 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.2150 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -1.1729 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 2.8964 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 1.2302 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 1.1131 -0.5754 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 13 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > DB07950 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SEOVTRFCIGRIMH-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=CNC2=CC=CC=C12 > InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) > SEOVTRFCIGRIMH-UHFFFAOYSA-N > C10H9NO2 > 175.184 > 175.063328537 > 2 > 22 > 17.735695939781067 > 1 > 2 > 0 > 1 > 2-(1H-indol-3-yl)acetic acid > 1.87 > 1.709756098333333 > -2.10 > 0 > 2 > -1 > 16.189363501426207 > 4.661850493370194 > 53.089999999999996 > 48.4521 > 2 > 1 > 1.38e+00 g/l > β-indole-3-acetic acid > 0 $$$$