6434395 -OEChem-10061700203D 56 57 0 0 0 0 0 0 0999 V2000 -6.9878 1.4501 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -3.4740 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 0.5336 -1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 2.8353 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 -0.7026 -0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 1.9112 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 -0.9872 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -1.8661 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -0.0156 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -2.2693 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -0.5216 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 -2.8288 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.4741 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -2.3093 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 0.5340 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -1.3148 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.5043 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -0.6099 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5762 2.4839 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -1.0789 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.7057 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 1.5523 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 -0.2322 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 1.0833 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3676 3.4089 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 3.8174 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -2.0590 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0236 1.9322 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.1859 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 0.9397 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 -2.9997 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -2.1493 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -0.5927 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 0.1901 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -3.7612 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -3.0677 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 -0.0324 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 -1.2692 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -0.4765 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -2.3821 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7858 3.0480 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2408 2.0358 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 -2.1105 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 1.1114 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8322 4.2131 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7196 3.8507 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1506 2.8553 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1651 3.8762 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 3.5873 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 4.7876 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -2.7548 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -2.2212 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5200 -2.2624 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 2.2684 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 0.9413 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 2.6358 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB13342 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XDUOTWNXVDBCDY-VOTSOKGWSA-N/SDF?record_type=3d > CCOC(=O)CN1CCN(CC1)C(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1 > InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+ > XDUOTWNXVDBCDY-VOTSOKGWSA-N > C20H28N2O6 > 392.452 > 392.19473663 > 6 > 56 > 42.861473530112704 > 1 > 0 > 0 > 1 > ethyl 2-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate > 1.85 > 1.131286878666666 > -3.08 > 0 > 2 > 0 > 4.856389296870462 > 77.54 > 105.7175 > 9 > 1 > 3.25e-01 g/l > ethyl {4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl}acetate > 0 $$$$