9886917 -OEChem-10051723593D 51 53 0 0 0 0 0 0 0999 V2000 2.8423 -0.7976 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 1.9127 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 4.2146 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5659 -1.3033 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 0.1796 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 -0.0313 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 2.7206 -1.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 1.1467 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 -1.0350 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.4687 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.9082 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 -0.2006 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8925 2.3974 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.2902 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -2.3870 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -0.5694 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 1.9076 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.6444 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 3.2060 1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 -3.1823 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -1.5396 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0562 0.0652 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 3.0887 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -1.3839 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.8816 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7166 -0.2770 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -1.2505 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 -0.7257 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -0.7792 -1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 0.7134 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.9880 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 3.0452 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 2.1832 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -2.8192 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -3.2959 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 3.5229 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 4.1029 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 2.6239 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -4.2355 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -2.0704 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4841 0.8241 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -1.2166 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -2.4527 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -2.6409 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 0.2142 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 -1.5172 -3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 1.7496 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 3.4181 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 -0.9290 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 0.2824 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3056 -1.3226 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > DB05737 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJYDOJXJUCJUHL-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1 > InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27) > VJYDOJXJUCJUHL-UHFFFAOYSA-N > C22H22N2O5 > 394.427 > 394.152871816 > 4 > 51 > 41.160673442672476 > 1 > 1 > 0 > 1 > methyl 2-{[1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl]oxy}acetate > 3.34 > 2.918745858666666 > -5.06 > 1 > 3 > 0 > 13.809160335462678 > -3.711277818405971 > 100.61999999999999 > 107.66429999999998 > 9 > 1 > 3.43e-03 g/l > methyl {[1-benzyl-3-(carbamoylcarbonyl)-2-ethylindol-4-yl]oxy}acetate > 0 $$$$