72145 -OEChem-10061700283D 68 72 0 1 0 0 0 0 0999 V2000 0.6892 -1.5034 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.8194 1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 1.0308 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.7729 0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 2.1533 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 1.5438 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -3.5130 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -1.0464 0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -0.2173 -1.8104 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.3214 -3.1191 0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.3403 -0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3560 -0.1180 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6197 0.0085 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -1.6166 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 -1.0564 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -1.8260 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 -0.1512 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 0.7525 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -1.4467 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 0.6159 -2.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -1.3629 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.8712 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 0.4174 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 -2.3128 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 -0.6118 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -1.7921 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 0.5551 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 -0.7687 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 0.2707 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 3.1003 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 2.9567 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.8173 -1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 -0.9770 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 4.3343 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 2.9250 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 -1.3002 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 1.4302 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.4455 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -1.9727 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 -2.2995 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -1.5126 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.8972 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 0.7345 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 0.1963 -3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.6144 -2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -2.1648 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 -0.1837 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 0.9537 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -3.3433 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -3.8556 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 3.4128 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 3.0924 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 3.8206 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 3.0371 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 2.4966 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.9163 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 2.1276 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 0.0308 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 -1.6937 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 4.9741 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 4.8087 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 4.2681 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 2.6342 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 3.8304 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 3.1615 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 -1.2542 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4228 -2.3012 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7321 -0.5968 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 24 2 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 26 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 23 25 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > DB13711 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRGJVQIJENCTQF-UHFFFAOYSA-N/SDF?record_type=3d > CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12 > InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3 > IRGJVQIJENCTQF-UHFFFAOYSA-N > C26H32N2O8 > 500.548 > 500.215865998 > 9 > 68 > 52.80103588297514 > 1 > 1 > 0 > 0 > 7-amino-4,5,6-triethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one > 2.65 > 3.3145366823333338 > -3.39 > 1 > 5 > 1 > 17.599026661558884 > 13.287765393231918 > 7.056900810809573 > 110.94000000000001 > 132.4855 > 8 > 0 > 2.04e-01 g/l > tritoqualine > 0 $$$$