5329099 -OEChem-12021919123D 41 43 0 0 0 0 0 0 0999 V2000 0.5405 1.2976 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 2.3012 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 0.4289 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.7054 -0.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 1.6712 -0.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -0.8996 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -0.5921 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -1.1009 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -1.5880 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -0.5473 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -1.1174 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.2037 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3096 0.8155 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.1405 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -0.1621 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -2.1512 -2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 0.9957 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 0.9991 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -0.9898 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 1.3694 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 1.1308 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 -0.6303 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 0.5380 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 -1.3293 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 -0.5544 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -2.1652 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -1.9629 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 1.6148 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 0.8244 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 1.1094 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -0.4340 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 0.3313 2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.4019 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -2.4919 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -3.0066 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 2.5355 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -1.8922 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6059 2.2691 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -1.2611 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 0.7940 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 2.5051 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 1 0 0 0 0 2 41 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > DB12072 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHFDRBXTEDBWCZ-ZROIWOOFSA-N/SDF?record_type=3d > CC1=C(CCC(O)=O)C(C)=C(N1)\C=C1/C(=O)NC2=CC=CC=C12 > InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9- > NHFDRBXTEDBWCZ-ZROIWOOFSA-N > C18H18N2O3 > 310.3471 > 310.131742452 > 3 > 41 > 34.36588841530656 > 1 > 3 > 0 > 1 > 3-(2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid > 2.22 > 3.0604150399999996 > -3.19 > 0 > 3 > -1 > 11.29040987031945 > 4.178163075210456 > -2.067459964734778 > 82.19 > 90.46709999999999 > 4 > 1 > 2.02e-01 g/l > orantinib > 0 $$$$