6923517 -OEChem-10051720113D 27 28 0 1 0 0 0 0 0999 V2000 3.5109 1.0277 -0.1527 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6269 0.5255 1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 1.9810 -0.3479 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 -1.9021 -0.4129 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2903 -0.6210 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 0.2139 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 -0.9440 0.0734 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1431 -0.2494 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 0.8792 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 1.5891 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -1.5245 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 0.7960 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 0.3309 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.6230 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 -0.4793 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.1206 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -1.5601 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -1.4855 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 2.3259 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 2.9403 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -2.1708 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -1.4922 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -2.7668 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -2.4263 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 1.6858 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -2.6038 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 -0.5791 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > DB03225 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIVBCDIJIAJPQS-SECBINFHSA-N/SDF?record_type=3d > N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O > InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 > QIVBCDIJIAJPQS-SECBINFHSA-N > C11H12N2O2 > 204.2252 > 204.089877638 > 3 > 27 > -0.003966136444673252 > 21.167931614481088 > 1 > 3 > 0 > 0 > (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid > -1.10 > -1.0854569138833579 > -2.18 > 0 > 0 > 2 > 0 > 16.1565885064574 > 2.5439286383469866 > 9.396082567807317 > 79.11000000000001 > 56.20280000000002 > 3 > 1 > 1.36e+00 g/l > biotin > 0 $$$$