154618785 -OEChem-09082310453D 71 73 0 0 0 0 0 0 0999 V2000 0.8825 0.7609 -2.0082 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 -1.9303 0.9866 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -0.3525 -2.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.6662 -3.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -0.1023 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3096 -0.3797 -0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1704 1.1493 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 1.7103 -0.8408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.9299 0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.1799 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 0.2969 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 0.4946 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 2.4117 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 1.4166 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 2.9341 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -0.7401 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 0.0711 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 0.7186 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 4.1683 2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -2.1699 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.3452 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.2785 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5759 1.6148 -2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 4.7294 3.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -0.3249 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -1.1389 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -3.1795 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -2.3848 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 -4.4041 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.6094 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -4.6191 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 1.2499 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -1.2301 2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 1.2859 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 0.7038 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 0.0891 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 0.8417 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 0.1946 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.4271 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 2.1438 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 3.2251 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 2.7302 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 2.3219 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 1.7319 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 2.2143 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 3.1849 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 0.4306 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 -0.2017 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 3.9156 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 4.9457 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -1.9762 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 0.8851 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 2.5326 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 1.8924 -3.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4746 1.0959 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 3.9913 4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 5.0236 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 5.6135 4.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 -3.0368 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -1.6514 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -5.1896 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -3.7792 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -5.5727 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 1.6916 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0956 1.8358 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -1.5460 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -0.1377 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -1.5830 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 2.3092 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5297 0.7048 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5817 -0.7539 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 26 1 0 0 0 0 2 33 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 35 1 0 0 0 0 6 71 1 0 0 0 0 7 35 2 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 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 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > DB18030 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHOVXESPVIUTMC-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1(CCCC)CN(C2=CC=CC=C2)C2=CC(SC)=C(OCCC(O)=O)C=C2S(=O)(=O)N1 > InChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30) > XHOVXESPVIUTMC-UHFFFAOYSA-N > C26H36N2O5S2 > 520.7 > 520.206564615 > 6 > 71 > 0.018294135241377355 > 57.259336176605906 > 0 > 2 > 0 > 0 > 3-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}propanoic acid > 6.001042609333333 > 1 > -1 > 3 > -1 > 10.048581210969273 > 3.354590284565512 > -1.7188040591016014 > 95.94 > 141.04160000000002 > 12 > 0 > 3-{[3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl]oxy}propanoic acid > 0 $$$$