44256485 -OEChem-01072116323D 59 63 0 1 0 0 0 0 0999 V2000 -9.3197 -0.5819 0.3599 S 0 0 1 0 0 0 0 0 0 0 0 0 4.2384 -1.8922 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7630 -0.2924 1.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9181 3.4762 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 -0.5806 -0.5771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 0.3188 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 1.7513 0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -0.2025 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -1.1767 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 0.8174 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -0.1888 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -1.5135 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 0.8560 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -0.7553 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -1.7113 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7917 0.0688 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 2.2212 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 0.6394 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -0.9704 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 -1.3611 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 2.7839 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2701 1.9900 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0371 -1.8457 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -1.4152 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -0.0751 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0799 0.4011 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4685 -2.2724 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -0.4523 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -1.7940 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3919 0.0862 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 2.2973 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6684 1.3739 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -1.0863 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 0.2518 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 -1.4536 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -2.0929 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 1.0020 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 1.7701 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 0.6527 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6944 -0.6996 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -2.2849 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -2.0423 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5914 -0.1888 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 -0.0290 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 -2.2691 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -2.4646 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 2.8687 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -0.2255 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.4581 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -1.9577 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 3.8470 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2625 2.4267 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2205 -2.8809 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 0.6097 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 -3.3169 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -2.4770 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 2.3517 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1513 -0.5770 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6523 1.7819 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 59 1 0 0 0 0 M END > DBMET01397 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VJYXYAVCCLPIPM-UHFFFAOYSA-N/SDF?record_type=3d > [O-][S+]1C=CC2=C1C=CC=C2N1CCN(CCCCOC2=CC3=C(C=CC(=O)N3)C=C2)CC1 > InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29) > VJYXYAVCCLPIPM-UHFFFAOYSA-N > C25H27N3O3S > 449.57 > 449.177312915 > 5 > 59 > 0.9210099096689174 > 50.05555917370806 > 1 > 1 > 0 > 0 > 4-(4-{4-[(2-oxo-1,2-dihydroquinolin-7-yl)oxy]butyl}piperazin-1-yl)-1H-1-benzothiophen-1-ium-1-olate > 2.8693334583333323 > 1 > 1 > 5 > 1 > 13.56376893320581 > 8.066693500177333 > 61.88 > 133.5944 > 7 > 1 > disodium dexamethasone phosphate(2-) > 0 $$$$