5289418 -OEChem-10051721233D 38 40 0 0 0 0 0 0 0999 V2000 -0.0783 -0.6744 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 3.9049 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 3.4547 -1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2779 -2.7475 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 0.0398 1.8168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -0.7882 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -1.4665 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.6279 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -1.7061 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -0.6399 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -1.0991 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -0.2434 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.9095 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 1.6171 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1041 0.1606 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -0.4485 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 -1.4351 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -0.2083 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 0.6088 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 0.2428 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 0.6474 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 3.0625 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 0.9183 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 0.7467 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 -1.2072 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -3.4707 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 -3.8652 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 1.3813 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 1.5264 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 -2.3033 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 -0.5954 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 -1.1888 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 0.2799 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -0.5173 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.9201 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 0.2821 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 0.9935 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 4.8445 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 38 1 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 27 1 0 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 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 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > DB08577 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNDVEAXZWJIOKB-JYRVWZFOSA-N/SDF?record_type=3d > CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O > InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8- > JNDVEAXZWJIOKB-JYRVWZFOSA-N > C17H16N2O3 > 296.3205 > 296.116092388 > 3 > 38 > -0.9986414181205464 > 31.871595087681133 > 1 > 3 > 0 > 1 > 3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid > 2.09 > 2.860853716999999 > -3.14 > 0 > -1 > 3 > -1 > 11.290338396874123 > 4.1497781489729055 > -2.0682404186724104 > 82.19 > 85.31739999999999 > 4 > 1 > 2.14e-01 g/l > biotin > 0 $$$$