24768549 -OEChem-10051720543D 34 35 0 1 0 0 0 0 0999 V2000 -2.5365 2.7175 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 3.1625 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 0.3059 -1.9675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 0.8592 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4059 0.0607 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.5322 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 -1.4545 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -0.0200 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -0.1518 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 -2.2520 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 0.7215 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 2.3543 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.4215 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 -0.6673 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -3.7489 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -0.9389 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -1.0590 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.6332 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.2870 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3012 0.3762 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -1.8066 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -1.6719 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -1.8878 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 -2.0738 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 1.1122 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 0.3308 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 -0.3368 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.7612 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -3.9651 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2445 -4.2672 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -4.1575 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -1.2504 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -1.4636 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 3.6830 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > DB06980 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RCBHCHBXRBYJGU-NSHDSACASA-N/SDF?record_type=3d > [H][C@@](CCCC)(C(O)=O)C1=CNC2=C1C=CC=C2 > InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1 > RCBHCHBXRBYJGU-NSHDSACASA-N > C14H17NO2 > 231.2903 > 231.125928793 > 2 > 34 > -0.9934873933352335 > 25.684308108261778 > 1 > 2 > 0 > 1 > (2S)-2-(1H-indol-3-yl)hexanoic acid > 3.42 > 3.586448371666667 > -3.34 > 0 > -1 > 2 > -1 > 16.145895639295713 > 4.816592536708963 > 53.089999999999996 > 66.82960000000001 > 5 > 1 > 1.06e-01 g/l > biotin > 0 $$$$