153980 -OEChem-06062302153D 61 64 0 0 0 0 0 0 0999 V2000 -3.1393 3.7461 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 -2.2954 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 5.5362 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 -2.7395 -1.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -3.7464 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -2.4282 -1.9081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 1.9288 -0.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 0.0200 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.9140 0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 -0.7966 0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 0.0799 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 1.4519 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -0.3610 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.5963 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 2.3537 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.9140 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 0.1985 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 1.9305 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 3.7166 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 3.2988 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 4.1927 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -1.3599 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -1.4194 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -1.7799 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -2.3116 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.3708 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -2.8170 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -0.9934 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 -3.6837 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 3.9905 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 0.3744 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 6.1431 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -4.0700 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 -2.1734 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 -4.2117 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.7159 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 0.9909 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 1.2601 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 4.4317 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -0.9331 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -1.0820 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -2.7188 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2891 -1.8240 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -4.2799 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -3.8584 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 4.3467 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3707 3.0679 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 4.7595 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 0.8488 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 5.7144 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 6.0183 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 7.2118 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -3.4666 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -3.8820 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -5.1272 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 -2.6270 -3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -2.4253 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -1.0945 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -4.9442 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -3.4043 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -4.7347 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 27 1 0 0 0 0 5 35 1 0 0 0 0 6 24 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 31 2 0 0 0 0 10 28 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 29 33 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB17892 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CLQRMSBSMHXMMC-UHFFFAOYSA-N/SDF?record_type=3d > CCOC(=O)C1=C(C2=CC=C(OC)C(OC)=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1 > InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3 > CLQRMSBSMHXMMC-UHFFFAOYSA-N > C25H26N4O6 > 478.505 > 478.185234573 > 8 > 61 > 1.9855092653842694 > 49.61181414290998 > 1 > 0 > 0 > 0 > ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate > 3.055011113000001 > 1 > 0 > 4 > 0 > 106.82000000000002 > 139.91009999999994 > 10 > 1 > ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate > 0 $$$$